2,3,14-trihydroxy-10,13-dimethyl-17-(3,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | 50303208-ded1-426a-8101-d947c815871e |
| 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-(3,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CC(C(C)(C)O)O)O |
| SMILES (Isomeric) | CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CC(C(C)(C)O)O)O |
| InChI | InChI=1S/C27H44O7/c1-14(19(28)12-23(32)24(2,3)33)15-7-9-27(34)17-10-20(29)18-11-21(30)22(31)13-25(18,4)16(17)6-8-26(15,27)5/h10,14-16,18-19,21-23,28,30-34H,6-9,11-13H2,1-5H3 |
| InChI Key | ITNNTRGXSFEUIE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O7 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 2,3,14-trihydroxy-10,13-dimethyl-17-(3,5,6-trihydroxy-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/2023/11/09d849b0-8579-11ee-b8f9-b965fb5ce613.jpg "2D Structure of 2,3,14-trihydroxy-10,13-dimethyl-17-(3,5,6-trihydroxy-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.87% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.92% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.54% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.80% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.20% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.60% | 94.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.38% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.23% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.15% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.65% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.62% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.21% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.87% | 91.07% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.95% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.91% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.77% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.70% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
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.
| Polypodium vulgare |
| PubChem | 77199280 |
| LOTUS | LTS0150008 |
| wikiData | Q105120159 |