[(1S,2R,5R,6S,7R,9R,11S,12S,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-5-methoxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-16-yl]methyl acetate
| Internal ID | fa400ccd-2d93-4381-bb8f-6bc1ce8eba11 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [(1S,2R,5R,6S,7R,9R,11S,12S,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-5-methoxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-16-yl]methyl acetate |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)COC(=O)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]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)COC(=O)C)C |
| InChI | InChI=1S/C31H44O8/c1-15-11-23(38-28(35)16(15)2)17(3)20-7-8-22-19-12-26-31(39-26)27(34)24(36-6)13-25(33)29(31,5)21(19)9-10-30(20,22)14-37-18(4)32/h17,19-24,26-27,34H,7-14H2,1-6H3/t17-,19+,20+,21-,22-,23+,24+,26+,27-,29-,30-,31-/m0/s1 |
| InChI Key | MGGNJLAAQJAIGJ-JTSRYMEISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O8 |
| Molecular Weight | 544.70 g/mol |
| Exact Mass | 544.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5R,6S,7R,9R,11S,12S,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-5-methoxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-16-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8025b6c0-8576-11ee-b505-157752f5f06a.jpg "2D Structure of [(1S,2R,5R,6S,7R,9R,11S,12S,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-5-methoxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-16-yl]methyl acetate")
| 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 | 95.77% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 94.96% | 96.01% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.73% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.46% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.36% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.83% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.60% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.46% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.98% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.80% | 95.89% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.63% | 91.65% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.52% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.74% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.50% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.90% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.05% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 83.75% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.73% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.11% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.92% | 94.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.06% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.99% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.98% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.32% | 93.04% |
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.
| Iochroma gesnerioides |
| PubChem | 163193688 |
| LOTUS | LTS0128377 |
| wikiData | Q105163306 |