(5S)-5-methylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-16,18,20-trien-15-ol (CED0187116)

Record Information

Version

1.0

Creation Date

2026-04-06 08:09:08 UTC

Update Date

2026-04-06 08:09:08 UTC

SynCED ID

CED0187116

Secondary Accession Numbers

CHEM120297

Identification

Common Name

(5S)-5-methylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-16,18,20-trien-15-ol

Class

Small Molecule

Description

(5S)-5-methylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-16,18,20-trien-15-ol belongs to the estrane steroids, a subclass of steroids and steroid derivatives within the organic compounds. It is classified as a lipid and lipid-like molecule with the chemical formula C22H30O.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O

Average Molecular Mass

Not Available

Monoisotopic Mass

310.230 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C22H30O/c1-22-11-4-7-19(22)15-9-8-14-13-20(23)16-5-2-3-6-17(16)21(14)18(15)10-12-22/h2-3,5-6,14-15,18-21,23H,4,7-13H2,1H3/t14?,15?,18?,19?,20?,21?,22-/m0/s1

InChI Key

JPBORHAUAMAZIE-ZWVXBSPSSA-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
1498.0 Log mg/kg [840:2700]	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
CEDs000612	Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	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
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

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	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.25 Low confidence Statistical Significance 0.0049 Supporting Reference Compounds 33 E-value 38.224
Click to view 3D structure	17-beta-hydroxysteroid dehydrogenase type 1	P14061	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.271 Low confidence Statistical Significance 0.0137 Supporting Reference Compounds 42 E-value 106.498
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.25 Low confidence Statistical Significance 0.0039 Supporting Reference Compounds 21 E-value 30.2833
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.25 Low confidence Statistical Significance 0.3535 Supporting Reference Compounds 593 E-value 2751.97
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.25 Low confidence Statistical Significance 0.0962 Supporting Reference Compounds 201 E-value 749.143
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.234 Low confidence Statistical Significance 0.0181 Supporting Reference Compounds 73 E-value 141.218
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-4	P28471	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.23 Low confidence Statistical Significance 6.30e-04 Supporting Reference Compounds 1 E-value 4.9045
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.234 Low confidence Statistical Significance 0.0053 Supporting Reference Compounds 40 E-value 40.9487
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.25 Low confidence Statistical Significance 0.1545 Supporting Reference Compounds 174 E-value 1202.69
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.224 Low confidence Statistical Significance 0.047 Supporting Reference Compounds 54 E-value 366.281
Click to view 3D structure	Solute carrier organic anion transporter family member 1A1	P46720	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.25 Low confidence Statistical Significance 0.0033 Supporting Reference Compounds 10 E-value 25.4567
Click to view 3D structure	Steroid 21-hydroxylase	P08686	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.246 Low confidence Statistical Significance 0.0152 Supporting Reference Compounds 26 E-value 118.409
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.224 Low confidence Statistical Significance 0.4907 Supporting Reference Compounds 451 E-value 3820.45
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.234 Low confidence Statistical Significance 0.1665 Supporting Reference Compounds 146 E-value 1296.58
Click to view 3D structure	Estrogen sulfotransferase	Q95MF8	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 0.0042 Supporting Reference Compounds 1 E-value 32.541
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.227 Low confidence Statistical Significance 0.1375 Supporting Reference Compounds 154 E-value 1070.82
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.222 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 2 E-value 22.732
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.241 Low confidence Statistical Significance 0.5952 Supporting Reference Compounds 562 E-value 4633.66
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.234 Low confidence Statistical Significance 0.0616 Supporting Reference Compounds 49 E-value 479.318
Click to view 3D structure	Steroid 17-alpha-hydroxylase/17,20 lyase	P05093	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.212 Low confidence Statistical Significance 0.0454 Supporting Reference Compounds 69 E-value 353.669
Click to view 3D structure	Steryl-sulfatase	P08842	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.271 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 14 E-value 37.7569
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.227 Low confidence Statistical Significance 0.7159 Supporting Reference Compounds 686 E-value 5572.91
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.214 Low confidence Statistical Significance 0.9192 Supporting Reference Compounds 1538 E-value 7156.13
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.215 Low confidence Statistical Significance 0.1409 Supporting Reference Compounds 127 E-value 1096.9
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.221 Low confidence Statistical Significance 0.6828 Supporting Reference Compounds 506 E-value 5315.54