17-(2,3-Dihydroxy-6-methylheptan-2-yl)-2,3,5,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
| Internal ID | 829cf4ca-581e-4bf2-bcf2-474067f9520a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,5,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C)O)O)O |
| SMILES (Isomeric) | CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C)O)O)O |
| InChI | InChI=1S/C27H44O7/c1-15(2)6-7-21(30)25(5,32)20-9-11-26(33)17-12-22(31)27(34)14-19(29)18(28)13-24(27,4)16(17)8-10-23(20,26)3/h12,15-16,18-21,28-30,32-34H,6-11,13-14H2,1-5H3 |
| InChI Key | UOGSHXJXNPQJMT-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 | 1.10 |
| There are no found synonyms. |
![2D Structure of 17-(2,3-Dihydroxy-6-methylheptan-2-yl)-2,3,5,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/dfeb1aa0-8655-11ee-8813-1908d24749f2.jpg "2D Structure of 17-(2,3-Dihydroxy-6-methylheptan-2-yl)-2,3,5,14-tetrahydroxy-10,13-dimethyl-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 | 99.54% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.00% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.51% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.31% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.28% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.03% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.68% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.19% | 94.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.94% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.09% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.61% | 85.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.71% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.09% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.87% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.27% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.25% | 91.07% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.80% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.65% | 93.56% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.41% | 94.50% |
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 megapotamica |
| PubChem | 85984948 |
| LOTUS | LTS0131011 |
| wikiData | Q105276349 |