[6-Hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-16-yl]methyl acetate
Internal ID | 64fde9b4-564f-4aef-a4a1-173335fa13cb |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
IUPAC Name | [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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)CO |
SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)COC(=O)C)CO |
InChI | InChI=1S/C31H44O9/c1-15-10-23(39-28(36)19(15)13-32)16(2)20-6-7-22-18-11-26-31(40-26)27(35)24(37-5)12-25(34)29(31,4)21(18)8-9-30(20,22)14-38-17(3)33/h16,18,20-24,26-27,32,35H,6-14H2,1-5H3 |
InChI Key | GZCABIONXWKRNY-UHFFFAOYSA-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 | 2.60 |
There are no found synonyms. |
![2D Structure of [6-Hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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 [6-Hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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/c3477860-86e2-11ee-945f-2d5f41ac81c8.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 95.37% | 97.79% |
CHEMBL204 | P00734 | Thrombin | 95.25% | 96.01% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.09% | 94.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.68% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 91.52% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.41% | 91.11% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.60% | 90.08% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.13% | 99.23% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.67% | 97.25% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.12% | 95.56% |
CHEMBL299 | P17252 | Protein kinase C alpha | 86.98% | 98.03% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.92% | 86.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.71% | 95.89% |
CHEMBL3837 | P07711 | Cathepsin L | 85.09% | 96.61% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.92% | 97.14% |
CHEMBL5028 | O14672 | ADAM10 | 84.85% | 97.50% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.19% | 91.65% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.19% | 85.14% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.09% | 93.03% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.94% | 82.69% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.89% | 94.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.19% | 91.19% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.90% | 92.62% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.61% | 91.07% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.92% | 100.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.90% | 95.50% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.88% | 93.04% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.67% | 100.00% |
CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.05% | 88.56% |
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 | 162869008 |
LOTUS | LTS0092531 |
wikiData | Q105024330 |