(1S,2R,6S,7S,9R,11R,12R,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
| Internal ID | 3989769b-0ada-4885-a56d-b3df49410931 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,6S,7S,9R,11R,12R,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6OC)C)O5)C)O)O)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6OC)C)O5)C)O)O)O)C |
| InChI | InChI=1S/C29H40O8/c1-15-13-21(36-23(31)16(15)2)26(5,32)28(34)12-11-27(33)18-14-22-29(37-22)20(35-6)8-7-19(30)25(29,4)17(18)9-10-24(27,28)3/h7-8,17-18,20-22,32-34H,9-14H2,1-6H3/t17-,18+,20-,21+,22+,24-,25-,26+,27+,28-,29+/m0/s1 |
| InChI Key | NQRCUXGSABTIEO-PWQNOUFCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O8 |
| Molecular Weight | 516.60 g/mol |
| Exact Mass | 516.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (1S,2R,6S,7S,9R,11R,12R,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/c937f170-855f-11ee-8d2c-d71ebb60a11b.jpg "2D Structure of (1S,2R,6S,7S,9R,11R,12R,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.08% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.74% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.56% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.16% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.71% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.82% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.71% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.82% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.42% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.69% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.37% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.38% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.71% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.58% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.48% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.36% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.97% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.83% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.78% | 82.69% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.28% | 97.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.24% | 97.05% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.61% | 91.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.47% | 92.62% |
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.
| Physalis angulata |
| PubChem | 162923559 |
| LOTUS | LTS0246752 |
| wikiData | Q105184054 |