(3S,4R,5R,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2R)-5,5-dimethyloxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
| Internal ID | aaed361a-2429-4b5d-8133-410fb9830692 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,4R,5R,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2R)-5,5-dimethyloxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2=CCC4C3(CCC(C4O)O)C)C)C5CCC(O5)(C)C |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C)[C@H]5CCC(O5)(C)C |
| InChI | InChI=1S/C27H44O3/c1-16(23-12-13-25(2,3)30-23)18-8-9-19-17-6-7-21-24(29)22(28)11-15-27(21,5)20(17)10-14-26(18,19)4/h6,16,18-24,28-29H,7-15H2,1-5H3/t16-,18+,19-,20-,21-,22-,23+,24+,26+,27+/m0/s1 |
| InChI Key | LEHROQSPPGZPJK-YYYYOOOKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O3 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of (3S,4R,5R,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2R)-5,5-dimethyloxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/504bcab0-8674-11ee-8c25-876e9da9cb9b.jpg "2D Structure of (3S,4R,5R,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2R)-5,5-dimethyloxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol")
| 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 | 97.78% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.60% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.93% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.46% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.23% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.93% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.86% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.66% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.65% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.10% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.87% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.28% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.43% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.37% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.02% | 89.63% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.15% | 82.69% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.94% | 88.81% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.54% | 85.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.18% | 95.89% |
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.
| Aglaia rubiginosa |
| PubChem | 10669615 |
| LOTUS | LTS0176509 |
| wikiData | Q105150589 |