2,3,5,14-Tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
Internal ID | b3ad4708-0d00-4ce0-9579-9a70b7472887 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
IUPAC Name | 2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
SMILES (Canonical) | CC12CCC3C(=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O |
SMILES (Isomeric) | CC12CCC3C(=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O |
InChI | InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3 |
InChI Key | GMFLGNRCCFYOKL-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H44O8 |
Molecular Weight | 496.60 g/mol |
Exact Mass | 496.30361836 g/mol |
Topological Polar Surface Area (TPSA) | 159.00 Ų |
XlogP | -0.30 |
FT-0772371 |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.58% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.38% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.38% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.44% | 97.09% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 91.82% | 94.78% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.37% | 95.89% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.25% | 82.69% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.75% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.02% | 97.14% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.68% | 100.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 82.00% | 96.43% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.01% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.45% | 94.45% |
CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.44% | 85.94% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.43% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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PubChem | 271604 |
LOTUS | LTS0099123 |
wikiData | Q104167289 |