(1S,2R,6S,7R,9R,11R,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12-dien-3-one
| Internal ID | 57c8fdcb-3e07-4edb-a22b-da9c99bf7981 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,6S,7R,9R,11R,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12-dien-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CC=C3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC=C3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)C |
| InChI | InChI=1S/C28H36O5/c1-14-12-21(32-25(31)15(14)2)16(3)18-6-7-19-17-13-24-28(33-24)23(30)9-8-22(29)27(28,5)20(17)10-11-26(18,19)4/h7-9,16-18,20-21,23-24,30H,6,10-13H2,1-5H3/t16-,17-,18+,20-,21+,23-,24+,26+,27-,28+/m0/s1 |
| InChI Key | OANZFDMTPSVEAT-RUPDQVMHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H36O5 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (1S,2R,6S,7R,9R,11R,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12-dien-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/8e7c6240-85fc-11ee-b8a6-bd08f75d8ce8.jpg "2D Structure of (1S,2R,6S,7R,9R,11R,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12-dien-3-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.32% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.19% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.06% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.00% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.80% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 89.77% | 96.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.35% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.90% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.24% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.97% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.50% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.34% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.93% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.66% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.28% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.67% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.63% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.52% | 90.71% |
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.
| Withania aristata |
| PubChem | 70690365 |
| LOTUS | LTS0088216 |
| wikiData | Q105188750 |