[(1S,2R,5R,6S,7R,9R,11S,12S,14R,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-16-yl]methyl acetate
Internal ID | bd103d6a-b7cf-4276-9890-1d4c9d75be5e |
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,14R,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-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)C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)COC(=O)C)O)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@H]([C@@H]6O)OC)C)O5)COC(=O)C)O)C |
InChI | InChI=1S/C31H44O9/c1-14-9-22(39-28(36)15(14)2)16(3)26-21(33)11-20-18-10-25-31(40-25)27(35)23(37-6)12-24(34)29(31,5)19(18)7-8-30(20,26)13-38-17(4)32/h16,18-23,25-27,33,35H,7-13H2,1-6H3/t16-,18-,19+,20+,21-,22-,23-,25-,26+,27+,29+,30-,31+/m1/s1 |
InChI Key | BKLRAFVRZYNMGZ-DJGVAINLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H44O9 |
Molecular Weight | 560.70 g/mol |
Exact Mass | 560.29853298 g/mol |
Topological Polar Surface Area (TPSA) | 132.00 Ų |
XlogP | 1.90 |
There are no found synonyms. |
![2D Structure of [(1S,2R,5R,6S,7R,9R,11S,12S,14R,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-16-yl]methyl acetate 2D Structure of [(1S,2R,5R,6S,7R,9R,11S,12S,14R,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-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/2023/11/87931240-8533-11ee-94d9-37f0d41e2419.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 | 99.24% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
CHEMBL204 | P00734 | Thrombin | 94.59% | 96.01% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.54% | 97.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.54% | 99.23% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.99% | 94.75% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.56% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.97% | 94.45% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.92% | 95.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.92% | 91.07% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.59% | 86.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.57% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.49% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 85.11% | 98.95% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.02% | 97.14% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.73% | 90.08% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.17% | 97.25% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.96% | 95.89% |
CHEMBL5028 | O14672 | ADAM10 | 83.94% | 97.50% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.64% | 97.79% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.33% | 94.73% |
CHEMBL299 | P17252 | Protein kinase C alpha | 81.82% | 98.03% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.66% | 82.69% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.48% | 91.65% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.45% | 100.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.10% | 92.62% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.94% | 94.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.57% | 91.19% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.39% | 100.00% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.00% | 98.75% |
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 | 162852338 |
LOTUS | LTS0242787 |
wikiData | Q104937675 |