Methyl 15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
| Internal ID | 8bf91500-df38-4b13-b7ff-89c2920869ef |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides |
| IUPAC Name | methyl 15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h8,11-13,15-16,19-26,28,33,36-40H,6-7,9-10H2,1-5H3 |
| InChI Key | QDQJWSSPAMZRIA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44O16 |
| Molecular Weight | 684.70 g/mol |
| Exact Mass | 684.26293531 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of Methyl 15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1b4e1930-8592-11ee-b81f-113f1f4f77dc.jpg "2D Structure of Methyl 15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.55% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.85% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.80% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.84% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.64% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.16% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.80% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.86% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.47% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.45% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.98% | 91.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.89% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.55% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.43% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.10% | 96.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.68% | 89.34% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.57% | 89.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.36% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 82.38% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.92% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.67% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.13% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.50% | 99.17% |
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.
| Brucea javanica |
| PubChem | 13657692 |
| LOTUS | LTS0183534 |
| wikiData | Q105218927 |