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(3S,5S,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 719b626a-b0f0-4b7c-ac5f-a322245161c5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,5S,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CCC(C=CC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4)O)C)C)C(C)C
SMILES (Isomeric) CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-23,25-26,30H,7,10-18H2,1-6H3/b9-8+/t20-,21+,22+,23+,25-,26+,28+,29-/m1/s1
InChI Key FQJAPGMYXUZOEN-IAJMQBSWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H48O
Molecular Weight 412.70 g/mol
Exact Mass 412.370516150 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 8.00
Atomic LogP (AlogP) 7.94
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5S,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.6683 66.83%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4872 48.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7809 78.09%
OATP1B3 inhibitior + 0.9834 98.34%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8781 87.81%
P-glycoprotein inhibitior - 0.4563 45.63%
P-glycoprotein substrate - 0.5164 51.64%
CYP3A4 substrate + 0.6156 61.56%
CYP2C9 substrate - 0.6197 61.97%
CYP2D6 substrate - 0.7147 71.47%
CYP3A4 inhibition - 0.8031 80.31%
CYP2C9 inhibition - 0.8613 86.13%
CYP2C19 inhibition - 0.7651 76.51%
CYP2D6 inhibition - 0.9292 92.92%
CYP1A2 inhibition - 0.9019 90.19%
CYP2C8 inhibition - 0.6627 66.27%
CYP inhibitory promiscuity + 0.5816 58.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5992 59.92%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9523 95.23%
Skin irritation + 0.5848 58.48%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.7737 77.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4458 44.58%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6162 61.62%
skin sensitisation + 0.5663 56.63%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7718 77.18%
Acute Oral Toxicity (c) III 0.7147 71.47%
Estrogen receptor binding + 0.8230 82.30%
Androgen receptor binding + 0.7395 73.95%
Thyroid receptor binding + 0.6612 66.12%
Glucocorticoid receptor binding + 0.8162 81.62%
Aromatase binding - 0.5840 58.40%
PPAR gamma + 0.5710 57.10%
Honey bee toxicity - 0.7965 79.65%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9929 99.29%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.09% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.86% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.76% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 92.61% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.57% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.12% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.90% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.36% 92.86%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.29% 96.38%
CHEMBL2581 P07339 Cathepsin D 88.12% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.21% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.13% 95.89%
CHEMBL1977 P11473 Vitamin D receptor 85.70% 99.43%
CHEMBL268 P43235 Cathepsin K 85.67% 96.85%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.63% 95.89%
CHEMBL1871 P10275 Androgen Receptor 82.48% 96.43%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.13% 97.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.80% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.66% 98.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.48% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.38% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.79% 96.47%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.09% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 13889673
LOTUS LTS0124051
wikiData Q104999678