2,3,14-trihydroxy-10,13-dimethyl-17-(2,5,6,7-tetrahydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | 0b1d27c4-3fb1-454b-9253-b8b1b18932e1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 2,3,14-trihydroxy-10,13-dimethyl-17-(2,5,6,7-tetrahydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(CCC(C(C)(CO)O)O)O)O |
| SMILES (Isomeric) | CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(CCC(C(C)(CO)O)O)O)O |
| InChI | InChI=1S/C27H44O8/c1-23-13-20(31)19(30)12-17(23)18(29)11-16-15(23)5-8-24(2)21(6-10-27(16,24)35)25(3,33)9-7-22(32)26(4,34)14-28/h11,15,17,19-22,28,30-35H,5-10,12-14H2,1-4H3 |
| InChI Key | ZHWWWLBWFJXRQS-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 | -0.60 |
| There are no found synonyms. |
![2D Structure of 2,3,14-trihydroxy-10,13-dimethyl-17-(2,5,6,7-tetrahydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/ed67a2b0-86ed-11ee-828d-758d9a03bf2e.jpg "2D Structure of 2,3,14-trihydroxy-10,13-dimethyl-17-(2,5,6,7-tetrahydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[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 | 99.47% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.33% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.52% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.85% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.23% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.97% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 91.19% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.06% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.59% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.00% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.66% | 97.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.00% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.29% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.22% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.79% | 96.90% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.55% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.96% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.47% | 91.07% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.39% | 94.23% |
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 cymosa |
| PubChem | 163010805 |
| LOTUS | LTS0121220 |
| wikiData | Q105311832 |