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[(3S,5R,9R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-6-oxo-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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 49e2a99d-9134-418e-a7a2-9bdeca4f5d9b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name [(3S,5R,9R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-6-oxo-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H46O7/c1-17(30)36-18-7-12-26(4)19-8-13-27(5)23(28(6,34)24(32)10-11-25(2,3)33)9-14-29(27,35)20(19)16-22(31)21(26)15-18/h16,18-19,21,23-24,32-35H,7-15H2,1-6H3/t18-,19-,21-,23+,24-,26+,27+,28+,29+/m0/s1
InChI Key JYZWBQULDMOHQE-TYDCKQEHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O7
Molecular Weight 506.70 g/mol
Exact Mass 506.32435380 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.45
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5R,9R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-6-oxo-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9864 98.64%
Caco-2 - 0.6080 60.80%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8869 88.69%
OATP2B1 inhibitior - 0.7093 70.93%
OATP1B1 inhibitior + 0.8935 89.35%
OATP1B3 inhibitior - 0.3276 32.76%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7532 75.32%
BSEP inhibitior + 0.9442 94.42%
P-glycoprotein inhibitior - 0.4616 46.16%
P-glycoprotein substrate + 0.5231 52.31%
CYP3A4 substrate + 0.7192 71.92%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.9063 90.63%
CYP3A4 inhibition - 0.7658 76.58%
CYP2C9 inhibition - 0.8151 81.51%
CYP2C19 inhibition - 0.8483 84.83%
CYP2D6 inhibition - 0.9454 94.54%
CYP1A2 inhibition - 0.8927 89.27%
CYP2C8 inhibition - 0.5575 55.75%
CYP inhibitory promiscuity - 0.9088 90.88%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7145 71.45%
Eye corrosion - 0.9941 99.41%
Eye irritation - 0.9322 93.22%
Skin irritation + 0.6610 66.10%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6794 67.94%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6310 63.10%
skin sensitisation - 0.7838 78.38%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8589 85.89%
Acute Oral Toxicity (c) IV 0.4457 44.57%
Estrogen receptor binding + 0.7310 73.10%
Androgen receptor binding + 0.7110 71.10%
Thyroid receptor binding + 0.5241 52.41%
Glucocorticoid receptor binding + 0.7491 74.91%
Aromatase binding + 0.7074 70.74%
PPAR gamma + 0.5697 56.97%
Honey bee toxicity - 0.8059 80.59%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5900 59.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.19% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.55% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.08% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.89% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.83% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.97% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.43% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.79% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.84% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.23% 94.23%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.94% 94.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.58% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.13% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.09% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.85% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.30% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.66% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.20% 94.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.13% 93.04%
CHEMBL2996 Q05655 Protein kinase C delta 82.83% 97.79%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.52% 97.28%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.12% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.80% 92.62%
CHEMBL5028 O14672 ADAM10 81.25% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.02% 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 163040131
LOTUS LTS0162330
wikiData Q105137310