(3S,9S,10S,13R,14S,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 929c65f6-8245-45d2-8364-8db3ca2a7d3c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,9S,10S,13R,14S,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | C[C@@H](/C=C/[C@@H](C)C(C)C)[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C |
| InChI | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21?,22+,24+,25-,26-,27+,28-/m1/s1 |
| InChI Key | QOXPZVASXWSKKU-IOBLJDJFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O |
| Molecular Weight | 398.70 g/mol |
| Exact Mass | 398.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of (3S,9S,10S,13R,14S,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/36a01c60-8626-11ee-8efc-7fcbbb077678.jpg "2D Structure of (3S,9S,10S,13R,14S,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.59% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.32% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.31% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.91% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.87% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.58% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.98% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.95% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.80% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.55% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.44% | 93.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.49% | 94.23% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 84.23% | 88.81% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.04% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.46% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.07% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.80% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.18% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.82% | 97.14% |
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.
| Cucumis sativus |
| PubChem | 92043369 |
| LOTUS | LTS0143157 |
| wikiData | Q104246774 |