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(6R)-6-[(4S,5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-4,10,13-trimethyl-3,7,11-trioxo-2,4,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid

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 9ec7d797-9b35-4d91-b430-0aa951629db8
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 (6R)-6-[(4S,5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-4,10,13-trimethyl-3,7,11-trioxo-2,4,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)19-9-12-29(35)25-22(31)13-20-18(4)21(30)10-11-27(20,5)24(25)23(32)14-28(19,29)6/h16-20,24-25,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18+,19-,20+,24+,25-,27+,28-,29-/m1/s1
InChI Key OHJWNSKAARSLCF-YUJFKFJSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42O6
Molecular Weight 486.60 g/mol
Exact Mass 486.29813906 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.63
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6R)-6-[(4S,5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-4,10,13-trimethyl-3,7,11-trioxo-2,4,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 - 0.5992 59.92%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7557 75.57%
OATP2B1 inhibitior - 0.5670 56.70%
OATP1B1 inhibitior + 0.8662 86.62%
OATP1B3 inhibitior - 0.3018 30.18%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7053 70.53%
BSEP inhibitior + 0.8020 80.20%
P-glycoprotein inhibitior + 0.5887 58.87%
P-glycoprotein substrate - 0.5502 55.02%
CYP3A4 substrate + 0.6858 68.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8806 88.06%
CYP3A4 inhibition - 0.7507 75.07%
CYP2C9 inhibition - 0.9346 93.46%
CYP2C19 inhibition - 0.9275 92.75%
CYP2D6 inhibition - 0.9685 96.85%
CYP1A2 inhibition - 0.9267 92.67%
CYP2C8 inhibition - 0.5938 59.38%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6463 64.63%
Eye corrosion - 0.9949 99.49%
Eye irritation - 0.9324 93.24%
Skin irritation + 0.7493 74.93%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.6567 65.67%
Human Ether-a-go-go-Related Gene inhibition - 0.4477 44.77%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.7723 77.23%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8422 84.22%
Acute Oral Toxicity (c) I 0.7089 70.89%
Estrogen receptor binding + 0.7027 70.27%
Androgen receptor binding + 0.7627 76.27%
Thyroid receptor binding + 0.5907 59.07%
Glucocorticoid receptor binding + 0.8143 81.43%
Aromatase binding + 0.7570 75.70%
PPAR gamma + 0.5705 57.05%
Honey bee toxicity - 0.8372 83.72%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6424 64.24%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2581 P07339 Cathepsin D 96.99% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.55% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.40% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.04% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 93.64% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.72% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.54% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 88.51% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.69% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 87.60% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.85% 97.09%
CHEMBL1907 P15144 Aminopeptidase N 84.72% 93.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.32% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.76% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.53% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.52% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.70% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.40% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.95% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.92% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 80.54% 92.50%
CHEMBL1902 P62942 FK506-binding protein 1A 80.23% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.14% 97.14%

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 102065727
LOTUS LTS0139588
wikiData Q105192117