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(4S,10S,13R,14R,17R)-17-[(2R)-7-methoxy-6-methyloct-7-en-2-yl]-4,10,13-trimethyl-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

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 4563af46-8ad7-4f1b-8151-e99b6491702e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
IUPAC Name (4S,10S,13R,14R,17R)-17-[(2R)-7-methoxy-6-methyloct-7-en-2-yl]-4,10,13-trimethyl-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H46O3/c1-18(21(4)33-7)9-8-10-19(2)23-13-14-25-22-11-12-24-20(3)26(31)15-16-29(24,5)28(22)27(32)17-30(23,25)6/h18-20,23-25H,4,8-17H2,1-3,5-7H3/t18?,19-,20+,23-,24?,25+,29+,30-/m1/s1
InChI Key JWTRQFFPEZDJDK-CRTRYLMQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O3
Molecular Weight 454.70 g/mol
Exact Mass 454.34469533 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 6.90
Atomic LogP (AlogP) 7.31
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4S,10S,13R,14R,17R)-17-[(2R)-7-methoxy-6-methyloct-7-en-2-yl]-4,10,13-trimethyl-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

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 + 0.4917 49.17%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7516 75.16%
OATP2B1 inhibitior - 0.7200 72.00%
OATP1B1 inhibitior + 0.8714 87.14%
OATP1B3 inhibitior + 0.8655 86.55%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8805 88.05%
P-glycoprotein inhibitior + 0.6875 68.75%
P-glycoprotein substrate - 0.5232 52.32%
CYP3A4 substrate + 0.7076 70.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8705 87.05%
CYP3A4 inhibition - 0.7310 73.10%
CYP2C9 inhibition - 0.8040 80.40%
CYP2C19 inhibition - 0.6718 67.18%
CYP2D6 inhibition - 0.9579 95.79%
CYP1A2 inhibition - 0.9087 90.87%
CYP2C8 inhibition - 0.6324 63.24%
CYP inhibitory promiscuity - 0.7300 73.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9820 98.20%
Carcinogenicity (trinary) Non-required 0.5496 54.96%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9272 92.72%
Skin irritation - 0.5585 55.85%
Skin corrosion - 0.9702 97.02%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3681 36.81%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5940 59.40%
skin sensitisation - 0.7013 70.13%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4501 45.01%
Acute Oral Toxicity (c) III 0.8075 80.75%
Estrogen receptor binding + 0.7563 75.63%
Androgen receptor binding + 0.7321 73.21%
Thyroid receptor binding + 0.6011 60.11%
Glucocorticoid receptor binding + 0.8062 80.62%
Aromatase binding + 0.5869 58.69%
PPAR gamma - 0.5836 58.36%
Honey bee toxicity - 0.7195 71.95%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9966 99.66%

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
CHEMBL4072 P07858 Cathepsin B 98.29% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.36% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.58% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 92.66% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 92.44% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.41% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.68% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.02% 90.71%
CHEMBL1871 P10275 Androgen Receptor 84.96% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 84.91% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.74% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.56% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.44% 92.88%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.76% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.70% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 83.40% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.95% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.87% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.60% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.52% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.89% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.68% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.43% 95.89%
CHEMBL5028 O14672 ADAM10 80.27% 97.50%
CHEMBL233 P35372 Mu opioid receptor 80.22% 97.93%

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 53320462
LOTUS LTS0262395
wikiData Q105136367