[(3s,5r,8r,9s,10s,13r,14s,16s,17r)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (CED0164658)

Record Information

Version

1.0

Creation Date

2026-08-22 06:53:01 UTC

Update Date

2026-08-22 06:53:01 UTC

Accession Number

CHEM210874

Identification

Common Name

[(3s,5r,8r,9s,10s,13r,14s,16s,17r)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

Class

Small Molecule

Description

[(3s,5r,8r,9s,10s,13r,14s,16s,17r)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate belongs to the steroid lactones, a subclass of steroids and steroid derivatives within the organic compounds. This compound is categorized under the superclass of lipids and lipid-like molecules. It has the formula C26H36O6 and an average molecular weight of 444.60 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₆

Average Molecular Mass

444.600 g/mol

Monoisotopic Mass

444.251 g/mol

CAS Registry Number

471-95-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1

InChI Key

VOZHMAYHYHEWBW-NVOOAVKYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
48.0	Log mg/kg	[30:86]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	Not Available
739	Inks	Paper, pulp & fiber products	Not Available

Pathways

0 pathways

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	E3 ubiquitin-protein ligase ZFP91	Q96JP5	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	Neurogenic locus notch homolog protein 1	Q01705	Mus musculus	Predicted (SEA)	0.0778492
Click to view 3D structure	Potassium-transporting ATPase alpha chain 2	P54707	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	28.5707
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	41.5715
Click to view 3D structure	Sodium/potassium-transporting ATPase subunit alpha-1	P50997	Canis lupus familiaris	Predicted (SEA)	0.233548
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	17.2825
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	1063.5
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	18.4503
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	7.86277
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	40.6373
Click to view 3D structure	Cycloartenol-C-24-methyltransferase	Q9LM02	Arabidopsis thaliana	Predicted (SEA)	2.02408
Click to view 3D structure	CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2	Q11205	Rattus norvegicus	Predicted (SEA)	12.8451
Click to view 3D structure	Eukaryotic initiation factor 4A-I	P60843	Mus musculus	Predicted (SEA)	0.389246
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	101.593
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	P11413	Humans	Predicted (SEA)	5.2159
Click to view 3D structure	Solute carrier organic anion transporter family member 4C1	Q6ZQN7	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	107.51
Click to view 3D structure	Gamma-aminobutyric acid type B receptor subunit 1	Q9Z0U4	Rattus norvegicus	Predicted (SEA)	7.16213
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	68.8966
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	28.7264
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	296.294
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	1681.0
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	205.211
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	1795.75