(3S,5R,6R,7S,9S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol
| Internal ID | 3435f679-ef67-4dd2-99a8-1f28c567faaf |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5R,6R,7S,9S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2=C3C(CCC12C)C4(CCC(CC4(C(C3O)O)O)O)C)C(C)C |
| SMILES (Isomeric) | CC[C@@H](CC[C@@H](C)[C@H]1CCC2=C3[C@H](CC[C@]12C)[C@]4(CC[C@@H](C[C@@]4([C@@H]([C@H]3O)O)O)O)C)C(C)C |
| InChI | InChI=1S/C29H50O4/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28,33)26(32)25(24)31/h17-21,23,25-26,30-33H,7-16H2,1-6H3/t18-,19+,20+,21-,23+,25+,26-,27-,28-,29+/m1/s1 |
| InChI Key | WAIIBUOXMTZGPV-NEEVYVASSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H50O4 |
| Molecular Weight | 462.70 g/mol |
| Exact Mass | 462.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of (3S,5R,6R,7S,9S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/2f62ad60-85ed-11ee-b412-d70b80993df7.jpg "2D Structure of (3S,5R,6R,7S,9S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.48% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.18% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.27% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.19% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.27% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.47% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.95% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.27% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.07% | 96.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.53% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.56% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.46% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.33% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.62% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.19% | 97.14% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.11% | 99.43% |
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 | 23247775 |
| LOTUS | LTS0197705 |
| wikiData | Q105300230 |