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methyl (2S,6R)-6-[(4S,5R,7S,10S,13R,14S,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate

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 b31bfaa2-4f7e-4e34-bd20-fb01452b9977
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives
IUPAC Name methyl (2S,6R)-6-[(4S,5R,7S,10S,13R,14S,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H44O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22,24,32H,1,8-15H2,2-7H3/t17-,18+,19+,20-,21-,22-,24+,29+,30-/m1/s1
InChI Key KREJDSDDOCJSGN-LSPFERMISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O5
Molecular Weight 484.70 g/mol
Exact Mass 484.31887450 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.46
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2S,6R)-6-[(4S,5R,7S,10S,13R,14S,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9892 98.92%
Caco-2 - 0.6112 61.12%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7892 78.92%
OATP2B1 inhibitior - 0.7104 71.04%
OATP1B1 inhibitior + 0.8465 84.65%
OATP1B3 inhibitior - 0.2986 29.86%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6771 67.71%
BSEP inhibitior + 0.7594 75.94%
P-glycoprotein inhibitior + 0.6872 68.72%
P-glycoprotein substrate - 0.5849 58.49%
CYP3A4 substrate + 0.7365 73.65%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.6881 68.81%
CYP2C9 inhibition - 0.8646 86.46%
CYP2C19 inhibition - 0.9098 90.98%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.7805 78.05%
CYP2C8 inhibition + 0.4573 45.73%
CYP inhibitory promiscuity - 0.8963 89.63%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7046 70.46%
Eye corrosion - 0.9941 99.41%
Eye irritation - 0.9276 92.76%
Skin irritation + 0.6837 68.37%
Skin corrosion - 0.9568 95.68%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4746 47.46%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5470 54.70%
skin sensitisation - 0.8300 83.00%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6690 66.90%
Acute Oral Toxicity (c) III 0.7317 73.17%
Estrogen receptor binding + 0.7202 72.02%
Androgen receptor binding + 0.7628 76.28%
Thyroid receptor binding + 0.5776 57.76%
Glucocorticoid receptor binding + 0.7793 77.93%
Aromatase binding + 0.6549 65.49%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.6809 68.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5938 59.38%
Fish aquatic toxicity + 0.9967 99.67%

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 98.43% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.83% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.87% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.86% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 94.20% 98.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.50% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.27% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.20% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.06% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 92.84% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 92.11% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.19% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.68% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 88.60% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.28% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.66% 82.69%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 86.13% 81.88%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.29% 96.38%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.21% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.86% 90.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.76% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.45% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.01% 100.00%
CHEMBL5028 O14672 ADAM10 82.75% 97.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.70% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.49% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.87% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.76% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.69% 95.56%

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 162847797
LOTUS LTS0105881
wikiData Q105144948