[17-Acetyloxy-15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
Internal ID | f5c183da-10bf-41ad-97ab-9420366bbf67 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
IUPAC Name | [17-acetyloxy-15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2C(CC3C2(C(CC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)OC(=O)C)C)OC(=O)C)C |
SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2C(CC3C2(C(CC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)OC(=O)C)C)OC(=O)C)C |
InChI | InChI=1S/C32H42O9/c1-14-10-22(40-29(37)15(14)2)16(3)28-23(38-17(4)33)12-20-19-11-27-32(41-27)25(36)9-8-24(35)31(32,7)21(19)13-26(30(20,28)6)39-18(5)34/h8-9,16,19-23,25-28,36H,10-13H2,1-7H3 |
InChI Key | RACMXXSRKKLJFQ-UHFFFAOYSA-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 | 3.00 |
There are no found synonyms. |
![2D Structure of [17-Acetyloxy-15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate 2D Structure of [17-Acetyloxy-15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/056515e0-8552-11ee-8553-ebe259142708.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 | 98.78% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.06% | 95.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.13% | 91.07% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.11% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.90% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 90.14% | 98.95% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.90% | 99.23% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.38% | 97.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.57% | 86.33% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.20% | 94.08% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.52% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.47% | 97.09% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.69% | 93.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.31% | 89.00% |
CHEMBL5028 | O14672 | ADAM10 | 80.85% | 97.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.66% | 94.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.59% | 95.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.37% | 91.19% |
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 | 163045314 |
LOTUS | LTS0220814 |
wikiData | Q105232520 |