(3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
| Internal ID | 834aac99-da3e-4fcc-9f80-057c29b6589a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50O5/c1-15(2)19(17(4)30)8-7-16(3)21-14-23(32)25-24-20(10-12-29(21,25)6)28(5)11-9-18(31)13-22(28)26(33)27(24)34/h15-22,24-27,30-31,33-34H,7-14H2,1-6H3/t16-,17-,18+,19+,20+,21-,22-,24-,25-,26-,27-,28-,29-/m1/s1 |
| InChI Key | LRBORSRGSBLHKA-WWNCGDDGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O5 |
| Molecular Weight | 478.70 g/mol |
| Exact Mass | 478.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/887f73e0-860e-11ee-a978-31921374e72a.jpg "2D Structure of (3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-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 | 97.58% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.53% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.48% | 85.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.85% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.85% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.38% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.51% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.70% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.49% | 89.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.05% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.69% | 98.75% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.47% | 95.88% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.34% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.97% | 96.43% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.22% | 96.38% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.46% | 92.98% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.31% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.30% | 95.93% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.28% | 94.66% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.23% | 93.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.90% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.85% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.24% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.05% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.95% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.93% | 90.08% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.15% | 94.00% |
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.
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| There are no matching plants. |
| PubChem | 162921074 |
| LOTUS | LTS0220872 |
| wikiData | Q105156047 |