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[3,5,14-Trihydroxy-10,13-dimethyl-6-oxo-17-(2,3,5-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate

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 b39673f2-dcc3-47e8-91aa-22699b2ae42b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name [3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-(2,3,5-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H50O9/c1-21(2)25(37)18-29(39)34(5,42)28-14-16-35(43)24-17-30(40)36(44)19-26(38)27(20-33(36,4)23(24)13-15-32(28,35)3)45-31(41)12-11-22-9-7-6-8-10-22/h6-12,17,21,23,25-29,37-39,42-44H,13-16,18-20H2,1-5H3
InChI Key PKJZKRZLTGYWSS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50O9
Molecular Weight 626.80 g/mol
Exact Mass 626.34548317 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.09
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,5,14-Trihydroxy-10,13-dimethyl-6-oxo-17-(2,3,5-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9793 97.93%
Caco-2 - 0.8284 82.84%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8285 82.85%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8688 86.88%
OATP1B3 inhibitior - 0.3704 37.04%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8532 85.32%
BSEP inhibitior + 0.9521 95.21%
P-glycoprotein inhibitior + 0.6845 68.45%
P-glycoprotein substrate + 0.6468 64.68%
CYP3A4 substrate + 0.7109 71.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9006 90.06%
CYP3A4 inhibition - 0.6732 67.32%
CYP2C9 inhibition - 0.6746 67.46%
CYP2C19 inhibition - 0.7099 70.99%
CYP2D6 inhibition - 0.9338 93.38%
CYP1A2 inhibition - 0.7776 77.76%
CYP2C8 inhibition + 0.6641 66.41%
CYP inhibitory promiscuity - 0.8712 87.12%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6945 69.45%
Eye corrosion - 0.9941 99.41%
Eye irritation - 0.9309 93.09%
Skin irritation + 0.5598 55.98%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8306 83.06%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5737 57.37%
skin sensitisation - 0.8377 83.77%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.9192 91.92%
Acute Oral Toxicity (c) I 0.5174 51.74%
Estrogen receptor binding + 0.7922 79.22%
Androgen receptor binding + 0.7864 78.64%
Thyroid receptor binding + 0.5728 57.28%
Glucocorticoid receptor binding + 0.7853 78.53%
Aromatase binding + 0.6460 64.60%
PPAR gamma + 0.6824 68.24%
Honey bee toxicity - 0.8017 80.17%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.42% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.48% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.50% 85.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 97.45% 94.23%
CHEMBL221 P23219 Cyclooxygenase-1 97.26% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.43% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.41% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.88% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.74% 96.47%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.49% 94.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.24% 96.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.51% 94.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.22% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.57% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.30% 85.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.26% 97.25%
CHEMBL5028 O14672 ADAM10 89.16% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.08% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.80% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.37% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.28% 89.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.61% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.55% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.39% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.24% 93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Lepidothamnus intermedius

Cross-Links

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PubChem 162876080
LOTUS LTS0140440
wikiData Q105210463