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(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R,3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

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 3eb41ef4-59e8-4c9c-8650-0ee850738803
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R,3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H50O2/c1-19(2)23(29(4,5)6)10-9-20(3)24-11-12-25-28-26(14-16-31(24,25)8)30(7)15-13-22(32)17-21(30)18-27(28)33/h9-10,18,20,22-28,32-33H,1,11-17H2,2-8H3/b10-9+/t20-,22+,23?,24-,25+,26+,27+,28+,30+,31-/m1/s1
InChI Key FGXRQUHWLBWKIC-WDUXUTBPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O2
Molecular Weight 454.70 g/mol
Exact Mass 454.381080833 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.20
Atomic LogP (AlogP) 7.33
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R,3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9973 99.73%
Caco-2 - 0.6462 64.62%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5490 54.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8238 82.38%
OATP1B3 inhibitior + 0.8698 86.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7494 74.94%
P-glycoprotein inhibitior - 0.4478 44.78%
P-glycoprotein substrate + 0.5858 58.58%
CYP3A4 substrate + 0.7078 70.78%
CYP2C9 substrate - 0.6197 61.97%
CYP2D6 substrate - 0.7147 71.47%
CYP3A4 inhibition - 0.8923 89.23%
CYP2C9 inhibition - 0.9037 90.37%
CYP2C19 inhibition - 0.7770 77.70%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition - 0.8388 83.88%
CYP2C8 inhibition - 0.5814 58.14%
CYP inhibitory promiscuity - 0.6980 69.80%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5568 55.68%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9625 96.25%
Skin irritation + 0.5622 56.22%
Skin corrosion - 0.9527 95.27%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8162 81.62%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.5134 51.34%
skin sensitisation + 0.5000 50.00%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.7594 75.94%
Acute Oral Toxicity (c) III 0.6765 67.65%
Estrogen receptor binding + 0.7876 78.76%
Androgen receptor binding + 0.6977 69.77%
Thyroid receptor binding + 0.6203 62.03%
Glucocorticoid receptor binding + 0.6983 69.83%
Aromatase binding + 0.5212 52.12%
PPAR gamma + 0.5574 55.74%
Honey bee toxicity - 0.7005 70.05%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9933 99.33%

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 95.44% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.07% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.74% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.55% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.35% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 92.36% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.15% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.46% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.52% 93.04%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.96% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.61% 95.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.80% 92.86%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.76% 96.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.64% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.96% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.79% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.77% 94.66%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.10% 92.94%
CHEMBL284 P27487 Dipeptidyl peptidase IV 81.71% 95.69%
CHEMBL237 P41145 Kappa opioid receptor 81.59% 98.10%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.39% 82.69%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.23% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.14% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.94% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.82% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.47% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.31% 97.09%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.06% 80.96%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.03% 92.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10599851
LOTUS LTS0125772
wikiData Q104995127