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methyl 6-(3-hydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-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 982cdd5e-6925-482a-831a-846280189e22
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 6-(3-hydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-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/h17-23,31H,1,8-15H2,2-7H3
InChI Key DVWMQGAGJCMGQF-UHFFFAOYSA-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 5.90
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 6-(3-hydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-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 + 0.9924 99.24%
Caco-2 - 0.6103 61.03%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8348 83.48%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.8381 83.81%
OATP1B3 inhibitior - 0.3930 39.30%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6553 65.53%
BSEP inhibitior + 0.9004 90.04%
P-glycoprotein inhibitior + 0.6969 69.69%
P-glycoprotein substrate - 0.5454 54.54%
CYP3A4 substrate + 0.7152 71.52%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7424 74.24%
CYP2C9 inhibition - 0.8293 82.93%
CYP2C19 inhibition - 0.8666 86.66%
CYP2D6 inhibition - 0.9503 95.03%
CYP1A2 inhibition - 0.8542 85.42%
CYP2C8 inhibition - 0.7003 70.03%
CYP inhibitory promiscuity - 0.9042 90.42%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7063 70.63%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9257 92.57%
Skin irritation + 0.6478 64.78%
Skin corrosion - 0.9551 95.51%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5072 50.72%
skin sensitisation - 0.8335 83.35%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6482 64.82%
Acute Oral Toxicity (c) III 0.6095 60.95%
Estrogen receptor binding + 0.7405 74.05%
Androgen receptor binding + 0.7690 76.90%
Thyroid receptor binding + 0.6201 62.01%
Glucocorticoid receptor binding + 0.7866 78.66%
Aromatase binding + 0.6578 65.78%
PPAR gamma + 0.5322 53.22%
Honey bee toxicity - 0.7055 70.55%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9972 99.72%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.07% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 97.12% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.80% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.23% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.98% 97.25%
CHEMBL4072 P07858 Cathepsin B 93.95% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.34% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.15% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.13% 91.07%
CHEMBL299 P17252 Protein kinase C alpha 91.94% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 90.54% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.88% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.41% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 87.65% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.79% 90.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.69% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.34% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.88% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.74% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.72% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.46% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.27% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.91% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.84% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.80% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.54% 96.61%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 82.39% 81.88%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.38% 95.71%
CHEMBL5028 O14672 ADAM10 81.66% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.25% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.96% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.92% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.02% 93.03%

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 54670084
LOTUS LTS0013383
wikiData Q103818742