PANCREATIN (CED0002981)

Record Information

Version

1.0

Creation Date

2016-05-19 02:20:51 UTC

Update Date

2026-04-13 20:32:56 UTC

SynCED ID

CED0002981

Secondary Accession Numbers

CHEM007043

Identification

Common Name

PANCREATIN

Class

Small Molecule

Description

PANCREATIN is an organic compound with the formula C20H28O2 and an average molecular weight of 300.44 g/mol. PANCREATIN belongs to the retinoids, a subclass of prenol lipids within the organic compounds. In industrial applications, the compound is utilized as a softener and conditioner. It is found in two recorded sources: pharmaceuticals & veterinary products, specifically within antineoplastic agents and dermatological preparations, as well as healthcare. Recorded exposure routes for this substance include topical and oral administration. At the molecular level, PANCREATIN interacts with nine recorded protein targets. It acts as an agonist of the Retinoic acid receptor alpha (RARA), Retinoic acid receptor beta (RARB), Retinoic acid receptor gamma (RARG), and Retinoic acid receptor RXR-beta (RXRB), in addition to five other proteins.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid	ChEBI
(7E,9Z,11E,13E)-Retinoic acid	ChEBI
9(Z)-Retinoic acid	ChEBI
9-cis-Tretinoin	ChEBI
Alitretinoin	ChEBI
Alitretinoina	ChEBI
Alitretinoine	ChEBI
Alitretinoinum	ChEBI
Panretin	ChEBI
Panretyn	ChEBI
(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate	Generator
(7E,9Z,11E,13E)-Retinoate	Generator
9(Z)-Retinoate	Generator
9-cis-Retinoate	Generator
9 cis Retinoic acid	MeSH
9CRA compound	MeSH
Toctino	MeSH
15-apo-beta-Caroten-15-Oate	HMDB
15-apo-beta-Caroten-15-Oic acid	HMDB
9-Retinoate	HMDB
9-Retinoic acid	HMDB
Aberel	HMDB
Aberela	HMDB
Airol	HMDB
Aknoten	HMDB
all-trans- Vitamin a1 acid	HMDB
all-trans-b-Retinoate	HMDB
all-trans-b-Retinoic acid	HMDB
all-trans-beta-Retinoate	HMDB
all-trans-beta-Retinoic acid	HMDB
all-trans-Vitamin a acid	HMDB
alpha-Vitaminsyre	HMDB
Atragen	HMDB
Avita	HMDB
Avitoin	HMDB
b-Retinoate	HMDB
b-Retinoic acid	HMDB
beta-Retinoate	HMDB
beta-Retinoic acid	HMDB
Dermairol	HMDB
Effederm	HMDB
Epi-aberel	HMDB
Eudyna	HMDB
Isotretinoin retinoate	HMDB
Isotretinoin retinoic acid	HMDB
Panretin gel	HMDB
Panrexin	HMDB
Renova	HMDB
Retacnyl	HMDB
Retin a	HMDB
Retin-a	HMDB
Retin-a micro	HMDB
Retinoate	HMDB
Retinoic acid	HMDB
Retinova	HMDB
trans-Retinoate	HMDB
trans-Retinoic acid	HMDB
trans-Vitamin a acid	HMDB
Tretinoin	HMDB
Tretinoin/all-trans retinoate	HMDB
Tretinoin/all-trans retinoic acid	HMDB
Tretinon	HMDB
Vesanoid	HMDB
Vesnaroid	HMDB

Chemical Formula

C₂₀H₂₈O₂

Average Molecular Mass

300.435 g/mol

Monoisotopic Mass

300.209 g/mol

CAS Registry Number

8049-47-6

IUPAC Name

(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

Traditional Name

alitretinoin

SMILES

C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O

InChI Identifier

InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+

InChI Key

SHGAZHPCJJPHSC-ZVCIMWCZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Retinoids

Direct Parent

Retinoids

Alternative Parents

Substituents

Retinoic acid
Diterpenoid
Retinoid skeleton
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Unsaturated fatty acid
Fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

retinoic acid (CHEBI:50648 )
Retinoids (C15493 )
Retinoids (LMPR01090022 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0048 g/L	ALOGPS
logP	5.66	ALOGPS
logP	5.01	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.79 m³·mol⁻¹	ChemAxon
Polarizability	35.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-000i-2190000000-86aaab132a5b092ebf10	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0a4i-5139000000-29caedb85908ca2b99f4	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uei-0494000000-28e6366fdd47e8ba2117	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052r-2980000000-3e7fc78de83c23830416	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052r-5900000000-ef4d86f8bcf86959f794	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052b-0090000000-e07ffb4c1e5c63ab1b59	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052b-0090000000-a0a8411213bbd2543243	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-3690000000-97e6a74798dd69c30ad1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052b-0090000000-5f942e3b870e7bd0121b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0190000000-22b445382d3977280045	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-016r-4900000000-0005b37f6d54a42a84f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zir-0973000000-3040e9e4a1a5448efbcb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-060c-1950000000-f3b9c9b378f60b8c49a9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ar3-5910000000-de22eb65f274483f3f98	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2094.0 Log mg/kg [1200:3700]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000315	Dermatological preparations?Dermatological preparations encompass a wide range of topical products, including creams, ointments, gels, and lotions, designed for the treatment of skin conditions.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000358	Antineoplastic agents?Antineoplastic agents are a class of synthetic chemicals used primarily in the treatment of cancer.	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Retinoic acid receptor alpha	P11416	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.9 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 16 E-value 0.0778492
Click to view 3D structure	Retinoic acid receptor gamma	P18911	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.881 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 14 E-value 0.0778492
Click to view 3D structure	Retinoic acid receptor beta	P22605	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.881 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 14 E-value 0.0778492
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	Prediction Confidence Score 0.833 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 82 E-value 0.0778492
Click to view 3D structure	Retinoic acid receptor gamma	P13631	Humans	Predicted (SEA)	Prediction Confidence Score 0.806 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 52 E-value 0.0778492
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P28700	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.787 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 17 E-value 0.0778492
Click to view 3D structure	Cellular retinoic acid-binding protein 1	P62965	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.787 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 7 E-value 0.0778492
Click to view 3D structure	Cellular retinoic acid-binding protein 2	P22935	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.787 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 7 E-value 0.0778492
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P27463	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.766 Applicability Domain 0.766 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Cellular retinoic acid-binding protein 1	P40220	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.746 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 5 E-value 0.0778492
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	Prediction Confidence Score 0.738 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 47 E-value 0.0778492
Click to view 3D structure	Retinoic acid receptor alpha	P10276	Humans	Predicted (SEA)	Prediction Confidence Score 0.738 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 53 E-value 0.0778492
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P48443	Humans	Predicted (SEA)	Prediction Confidence Score 0.671 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 31 E-value 0.0778492
Click to view 3D structure	Prosaposin	P07602	Humans	Predicted (SEA)	Prediction Confidence Score 0.667 Applicability Domain 0.667 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28702	Humans	Predicted (SEA)	Prediction Confidence Score 0.652 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 31 E-value 0.0778492
Click to view 3D structure	Beta-lactoglobulin	P02754	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.613 Applicability Domain 0.696 Statistical Significance 1.00e-05 Supporting Reference Compounds 2 E-value 0.0778492
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P28705	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.601 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 20 E-value 0.0778492
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28704	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.571 Applicability Domain 1.0 Statistical Significance 3.00e-05 Supporting Reference Compounds 19 E-value 0.233548
Click to view 3D structure	Alpha-synuclein	P37840	Humans	Predicted (SEA)	Prediction Confidence Score 0.552 Applicability Domain 1.0 Statistical Significance 6.00e-05 Supporting Reference Compounds 38 E-value 0.467095
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	Prediction Confidence Score 0.552 Applicability Domain 1.0 Statistical Significance 2.30e-04 Supporting Reference Compounds 109 E-value 1.79053
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.493 Applicability Domain 1.0 Statistical Significance 0.0025 Supporting Reference Compounds 686 E-value 19.618
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.493 Applicability Domain 1.0 Statistical Significance 0.0039 Supporting Reference Compounds 391 E-value 30.2055
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	Prediction Confidence Score 0.479 Applicability Domain 1.0 Statistical Significance 0.0042 Supporting Reference Compounds 763 E-value 33.0081
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	Prediction Confidence Score 0.45 Applicability Domain 1.0 Statistical Significance 3.40e-04 Supporting Reference Compounds 104 E-value 2.64687
Click to view 3D structure	Retinoic acid receptor RXR-alpha	Q05343	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.424 Applicability Domain 1.0 Statistical Significance 3.00e-05 Supporting Reference Compounds 7 E-value 0.233548