[(1S,2R,6S,7R,9R,11S,12S,14R,15R,16R)-14-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
Internal ID | c81c76c4-0197-4af5-8174-099bf11d80b5 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
IUPAC Name | [(1S,2R,6S,7R,9R,11S,12S,14R,15R,16R)-14-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)COC(=O)C)OC(=O)C)C |
SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[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)COC(=O)C)OC(=O)C)C |
InChI | InChI=1S/C32H42O9/c1-15-11-23(40-29(37)16(15)2)17(3)28-24(39-19(5)34)13-22-20-12-27-32(41-27)26(36)8-7-25(35)30(32,6)21(20)9-10-31(22,28)14-38-18(4)33/h7-8,17,20-24,26-28,36H,9-14H2,1-6H3/t17-,20-,21+,22+,23-,24-,26+,27-,28+,30+,31-,32-/m1/s1 |
InChI Key | RSMXANWXTAQCPR-ZNKCFENISA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H42O9 |
Molecular Weight | 570.70 g/mol |
Exact Mass | 570.28288291 g/mol |
Topological Polar Surface Area (TPSA) | 129.00 Ų |
XlogP | 2.90 |
There are no found synonyms. |
![2D Structure of [(1S,2R,6S,7R,9R,11S,12S,14R,15R,16R)-14-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate 2D Structure of [(1S,2R,6S,7R,9R,11S,12S,14R,15R,16R)-14-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ccb6a330-85b7-11ee-9277-3b3183b47ed6.jpg)
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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.78% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.85% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.21% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.10% | 97.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.64% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.94% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.70% | 94.45% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.23% | 91.07% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.20% | 97.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.05% | 99.23% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.26% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.26% | 86.33% |
CHEMBL5028 | O14672 | ADAM10 | 85.22% | 97.50% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.01% | 82.69% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.97% | 94.62% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.04% | 95.89% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.00% | 97.25% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.43% | 94.08% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.34% | 95.71% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.68% | 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.
Iochroma gesnerioides |
PubChem | 101664458 |
LOTUS | LTS0212462 |
wikiData | Q105244756 |