[(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4-acetyloxy-15-[(2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CED0130478)

Record Information

Version

1.0

Creation Date

2026-08-22 14:48:04 UTC

Update Date

2026-08-22 14:48:04 UTC

SynCED ID

CED0130478

Secondary Accession Numbers

CHEM216690

Identification

Common Name

Class

Small Molecule

Description

[(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4-acetyloxy-15-[(2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate belongs to the diterpenoids, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 811.90 g/mol, [(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4-acetyloxy-15-[(2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is a heavy molecule. This compound has the chemical formula C45H49NO13. It has been found in or released from one recorded source: Electrical & Electronic Equipment (Thin Magnetic Films).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₅H₄₉NO₁₃

Average Molecular Mass

811.900 g/mol

Monoisotopic Mass

811.320 g/mol

CAS Registry Number

78432-77-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

InChI Key

TYLVGQKNNUHXIP-MHHARFCSSA-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

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
940.0 Log mg/kg [530:1700]	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
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000538	Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

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	Growth hormone-releasing hormone receptor	Q02643	Humans	Predicted (SEA)	Prediction Confidence Score 0.74 Applicability Domain 0.74 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.392 Applicability Domain 0.74 Statistical Significance 0.0336 Supporting Reference Compounds 1301 E-value 261.496
Click to view 3D structure	Substance-K receptor	P21452	Humans	Predicted (SEA)	Prediction Confidence Score 0.386 Applicability Domain 0.74 Statistical Significance 0.0051 Supporting Reference Compounds 118 E-value 39.8588
Click to view 3D structure	ATP-dependent translocase ABCB1	P08183	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.7 Statistical Significance 0.0383 Supporting Reference Compounds 139 E-value 298.474
Click to view 3D structure	Solute carrier organic anion transporter family member 1B1	Q9Y6L6	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.7 Statistical Significance 0.005 Supporting Reference Compounds 82 E-value 38.6911
Click to view 3D structure	Solute carrier organic anion transporter family member 1B3	Q9NPD5	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.7 Statistical Significance 0.0036 Supporting Reference Compounds 51 E-value 27.9479
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.74 Statistical Significance 0.3357 Supporting Reference Compounds 1538 E-value 2613.63
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.7 Statistical Significance 0.2377 Supporting Reference Compounds 1158 E-value 1850.55
Click to view 3D structure	Nucleotide-binding oligomerization domain-containing protein 2	Q9HC29	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.7 Statistical Significance 0.0134 Supporting Reference Compounds 71 E-value 104.707
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.7 Statistical Significance 0.2328 Supporting Reference Compounds 1010 E-value 1812.41
Click to view 3D structure	Tyrosine-protein kinase Mer	Q12866	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.7 Statistical Significance 0.0675 Supporting Reference Compounds 196 E-value 525.404
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.7 Statistical Significance 0.1047 Supporting Reference Compounds 427 E-value 815.003
Click to view 3D structure	Tyrosine-protein kinase ABL1	P00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.7 Statistical Significance 0.2411 Supporting Reference Compounds 927 E-value 1876.79
Click to view 3D structure	Lysine-specific histone demethylase 1A	O60341	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.7 Statistical Significance 0.0409 Supporting Reference Compounds 85 E-value 318.092
Click to view 3D structure	NS3	A3EZJ3	Hepatitis C virus	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.7 Statistical Significance 0.0125 Supporting Reference Compounds 70 E-value 97.078
Click to view 3D structure	Cholecystokinin receptor type A	P32238	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.7 Statistical Significance 0.0338 Supporting Reference Compounds 43 E-value 263.13
Click to view 3D structure	Botulinum neurotoxin type A	P0DPI0	Clostridium botulinum	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.7 Statistical Significance 0.0012 Supporting Reference Compounds 17 E-value 9.73115
Click to view 3D structure	Beta tubulin	Q25270	Leishmania donovani	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.7 Statistical Significance 4.00e-05 Supporting Reference Compounds 5 E-value 0.311397
Click to view 3D structure	Sterol O-acyltransferase 2	O88908	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.222 Low confidence Statistical Significance 8.20e-04 Supporting Reference Compounds 3 E-value 6.38364
Click to view 3D structure	Tubulin beta-3 chain	Q13509	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.7 Statistical Significance 0.0014 Supporting Reference Compounds 6 E-value 10.821
Click to view 3D structure	Platelet-activating factor receptor	Q62035	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 1 E-value 13.0008
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.221 Low confidence Statistical Significance 0.3914 Supporting Reference Compounds 203 E-value 3046.86
Click to view 3D structure	Sterol O-acyltransferase 2	O75908	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.224 Low confidence Statistical Significance 0.069 Supporting Reference Compounds 19 E-value 537.315
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.217 Low confidence Statistical Significance 0.9637 Supporting Reference Compounds 1498 E-value 7502.72
Click to view 3D structure	Acetylcholine-binding protein	P58154	Lymnaea stagnalis	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.228 Low confidence Statistical Significance 0.1137 Supporting Reference Compounds 20 E-value 885.457