(2S,3R,5S,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-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 | ad3011b5-fe7b-419c-9d13-b9d7b6a8a3ae |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (2S,3R,5S,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-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) | C[C@]12CCC3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](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/t15?,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1 |
| InChI Key | GMFLGNRCCFYOKL-HQXCPKAJSA-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 |
| There are no found synonyms. |
![2D Structure of (2S,3R,5S,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/d365e9e0-85a2-11ee-87d5-b353151035c3.jpg "2D Structure of (2S,3R,5S,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one")
| 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!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Vitex polygama |
| PubChem | 10323567 |
| LOTUS | LTS0018660 |
| wikiData | Q105011777 |