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(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-5-oxohexan-2-yl]-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7,11-trione

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 7db9f273-9f9a-4480-9d23-b0f6b590cf16
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
IUPAC Name (4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-5-oxohexan-2-yl]-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7,11-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H36O4/c1-14(6-7-15(2)27)17-8-9-18-23-21(29)12-19-16(3)20(28)10-11-25(19,4)24(23)22(30)13-26(17,18)5/h14,16-19H,6-13H2,1-5H3/t14-,16+,17-,18+,19+,25+,26-/m1/s1
InChI Key MRUYIXAKXOAVNW-XXTZWLNDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H36O4
Molecular Weight 412.60 g/mol
Exact Mass 412.26135963 g/mol
Topological Polar Surface Area (TPSA) 68.30 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.89
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-5-oxohexan-2-yl]-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7,11-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9961 99.61%
Caco-2 + 0.6196 61.96%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7438 74.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8520 85.20%
OATP1B3 inhibitior + 0.9661 96.61%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.8090 80.90%
P-glycoprotein inhibitior + 0.7644 76.44%
P-glycoprotein substrate - 0.7471 74.71%
CYP3A4 substrate + 0.6835 68.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.7854 78.54%
CYP2C9 inhibition - 0.8975 89.75%
CYP2C19 inhibition - 0.9300 93.00%
CYP2D6 inhibition - 0.9596 95.96%
CYP1A2 inhibition - 0.9386 93.86%
CYP2C8 inhibition - 0.7897 78.97%
CYP inhibitory promiscuity - 0.7902 79.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6042 60.42%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9370 93.70%
Skin irritation + 0.6068 60.68%
Skin corrosion - 0.9565 95.65%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7325 73.25%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5452 54.52%
skin sensitisation - 0.5841 58.41%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7167 71.67%
Acute Oral Toxicity (c) III 0.8070 80.70%
Estrogen receptor binding + 0.7002 70.02%
Androgen receptor binding + 0.7252 72.52%
Thyroid receptor binding + 0.5807 58.07%
Glucocorticoid receptor binding + 0.8362 83.62%
Aromatase binding + 0.5309 53.09%
PPAR gamma + 0.5972 59.72%
Honey bee toxicity - 0.7974 79.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6572 65.72%
Fish aquatic toxicity + 0.9955 99.55%

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 98.36% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.05% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.48% 91.11%
CHEMBL4072 P07858 Cathepsin B 95.84% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.72% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.08% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.06% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 88.96% 98.03%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.93% 89.05%
CHEMBL236 P41143 Delta opioid receptor 88.56% 99.35%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.10% 82.69%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.74% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.73% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.59% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.73% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.36% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.20% 91.19%
CHEMBL3837 P07711 Cathepsin L 84.07% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.74% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.70% 99.23%
CHEMBL237 P41145 Kappa opioid receptor 83.14% 98.10%
CHEMBL2996 Q05655 Protein kinase C delta 82.89% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 81.60% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.26% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.75% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.01% 95.71%

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 73891057
LOTUS LTS0258605
wikiData Q105170945