(1S,2R,5S,6S,7R,9R,11S,12S,14R,16S,17S)-5-butoxy-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadecan-3-one
| Internal ID | d309a4f7-a4a3-4ce6-8969-249a7b4c7c23 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,5S,6S,7R,9R,11S,12S,14R,16S,17S)-5-butoxy-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadecan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O7/c1-7-8-11-36-23-15-24(33)30(6)20-9-10-29(5)21(19(20)13-25-32(30,39-25)27(23)34)14-26-31(29,38-26)18(4)22-12-16(2)17(3)28(35)37-22/h18-23,25-27,34H,7-15H2,1-6H3/t18-,19-,20+,21+,22-,23+,25-,26-,27+,29+,30+,31-,32+/m1/s1 |
| InChI Key | FXXPUOMVBZNWFJ-PFIHTQITSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H46O7 |
| Molecular Weight | 542.70 g/mol |
| Exact Mass | 542.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 97.90 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5S,6S,7R,9R,11S,12S,14R,16S,17S)-5-butoxy-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/8609cda0-8635-11ee-8529-3bc820943870.jpg "2D Structure of (1S,2R,5S,6S,7R,9R,11S,12S,14R,16S,17S)-5-butoxy-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadecan-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 | 98.64% | 97.25% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 95.31% | 92.98% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.90% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.03% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.75% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.95% | 99.23% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.73% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.50% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.46% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.25% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.70% | 82.69% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.08% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.87% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.20% | 90.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.58% | 98.95% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.40% | 96.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.81% | 97.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.73% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.86% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.45% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.44% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.63% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.62% | 96.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.17% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.93% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.65% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.65% | 97.14% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.28% | 85.94% |
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.
| Tubocapsicum anomalum |
| PubChem | 162966971 |
| LOTUS | LTS0078857 |
| wikiData | Q105004356 |