(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-5-methylhept-3-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | d85d7941-f320-4bee-bf0d-9bd620d7bd62 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-5-methylhept-3-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(C)C=CC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | CC[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C |
| InChI | InChI=1S/C27H44O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-8,18-21,23-24,28H,6,9-17H2,1-5H3/b8-7+/t18-,19+,20-,21-,23+,24-,26-,27+/m0/s1 |
| InChI Key | NWIFOPPNZLOPFJ-XVCIGRQMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.20 |
| There are no found synonyms. |
![2D Structure of (3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-5-methylhept-3-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/a9830170-82c6-11ee-a512-cfd1f702a237.jpg "2D Structure of (3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-5-methylhept-3-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.74% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.27% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.13% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.00% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.71% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.59% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.20% | 92.86% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.85% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.73% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.39% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.41% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.28% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.40% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 83.15% | 96.85% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.82% | 95.58% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.38% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.26% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.17% | 90.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.93% | 97.47% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.05% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162901326 |
| LOTUS | LTS0202231 |
| wikiData | Q105186619 |