2,3,11,14-tetrahydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | e959854f-9d43-407d-901c-94a105092552 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 2,3,11,14-tetrahydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC(C)CCC(C(C)C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)O)C)O)O |
| SMILES (Isomeric) | CC(C)CCC(C(C)C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)O)C)O)O |
| InChI | InChI=1S/C27H44O6/c1-14(2)6-7-19(28)15(3)16-8-9-27(33)18-11-20(29)17-10-21(30)22(31)12-25(17,4)24(18)23(32)13-26(16,27)5/h11,14-17,19,21-24,28,30-33H,6-10,12-13H2,1-5H3 |
| InChI Key | RVMAVGROMRTERF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O6 |
| Molecular Weight | 464.60 g/mol |
| Exact Mass | 464.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 2,3,11,14-tetrahydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/5d3d5df0-8286-11ee-a3d0-af8c38fb411f.jpg "2D Structure of 2,3,11,14-tetrahydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.12% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.95% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.53% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.35% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.24% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.95% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.82% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.17% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.76% | 95.93% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 88.64% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.65% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.02% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.26% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.96% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.36% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.48% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.95% | 98.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.78% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.61% | 89.34% |
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 | 162894069 |
| LOTUS | LTS0209714 |
| wikiData | Q105246111 |