(3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
| Internal ID | c825e0c3-a083-4282-ace3-d9ce06e92773 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h20-24,26-27H,8-19H2,1-7H3/t21-,22+,23+,24+,26-,27+,29+,30-/m1/s1 |
| InChI Key | KRGOSJZEIIWSOZ-YCRHSHAKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 9.30 |
| There are no found synonyms. |
![2D Structure of (3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene](https://plantaedb.com/storage/docs/compounds/2023/11/17b82180-85a7-11ee-94b6-276b1f3bcc8a.jpg "2D Structure of (3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene")
| 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 | 97.87% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.26% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.17% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 92.74% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.58% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.75% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.65% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.57% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.95% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.46% | 96.38% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.45% | 94.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.24% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.43% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.26% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.05% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.01% | 93.31% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.33% | 94.97% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.20% | 94.08% |
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.
| There are no matching plants. |
| PubChem | 163058160 |
| LOTUS | LTS0090758 |
| wikiData | Q105144983 |