(1S,2R,5S,6S,7R,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12,15-trihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
| Internal ID | 6c97193d-23c4-42b1-9f10-e9f045301820 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,5S,6S,7R,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12,15-trihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)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@@H]([C@@H]6O)OC)C)O5)C)O)O)O)C |
| InChI | InChI=1S/C29H42O9/c1-14-11-20(37-23(32)15(14)2)26(5,33)28(35)10-9-27(34)17-12-21-29(38-21)22(31)18(36-6)13-19(30)25(29,4)16(17)7-8-24(27,28)3/h16-18,20-22,31,33-35H,7-13H2,1-6H3/t16-,17+,18-,20+,21+,22-,24-,25-,26-,27+,28-,29-/m0/s1 |
| InChI Key | SZFJLHBQKXQARU-XPHFJZSBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H42O9 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5S,6S,7R,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12,15-trihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/f389e160-81d4-11ee-93d0-95764ffc92e3.jpg "2D Structure of (1S,2R,5S,6S,7R,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12,15-trihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 98.47% | 96.01% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.02% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.46% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.87% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.57% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.38% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.23% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.63% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.18% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.76% | 97.05% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.54% | 92.68% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.65% | 97.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.90% | 93.04% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.83% | 91.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.79% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.74% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.54% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.22% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.06% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.99% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.70% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.58% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.05% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.86% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.25% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.01% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.56% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.36% | 93.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.88% | 100.00% |
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 minima |
| PubChem | 21607601 |
| LOTUS | LTS0255508 |
| wikiData | Q105264099 |