methyl (1R,4S,5R,8S,9R,10R,11S,12R)-9,12-dihydroxy-4,11,14-trimethyl-6,17-dioxo-3,7-dioxapentacyclo[8.7.0.01,5.04,8.011,15]heptadeca-13,15-diene-12-carboxylate
| Internal ID | a8f2e8ae-17a0-445e-aaa8-6fbcb25fc5a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | methyl (1R,4S,5R,8S,9R,10R,11S,12R)-9,12-dihydroxy-4,11,14-trimethyl-6,17-dioxo-3,7-dioxapentacyclo[8.7.0.01,5.04,8.011,15]heptadeca-13,15-diene-12-carboxylate |
| SMILES (Canonical) | CC1=CC(C2(C1=CC(=O)C34C2C(C5C(C3C(=O)O5)(OC4)C)O)C)(C(=O)OC)O |
| SMILES (Isomeric) | CC1=C[C@@]([C@@]2(C1=CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)(C(=O)OC)O |
| InChI | InChI=1S/C20H22O8/c1-8-6-20(25,16(24)26-4)17(2)9(8)5-10(21)19-7-27-18(3)13(19)15(23)28-14(18)11(22)12(17)19/h5-6,11-14,22,25H,7H2,1-4H3/t11-,12-,13+,14+,17-,18+,19-,20+/m1/s1 |
| InChI Key | LHUSSIYFBNCANU-BMECGUFNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H22O8 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of methyl (1R,4S,5R,8S,9R,10R,11S,12R)-9,12-dihydroxy-4,11,14-trimethyl-6,17-dioxo-3,7-dioxapentacyclo[8.7.0.01,5.04,8.011,15]heptadeca-13,15-diene-12-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b298da20-8260-11ee-81d0-237782dee8f7.jpg "2D Structure of methyl (1R,4S,5R,8S,9R,10R,11S,12R)-9,12-dihydroxy-4,11,14-trimethyl-6,17-dioxo-3,7-dioxapentacyclo[8.7.0.01,5.04,8.011,15]heptadeca-13,15-diene-12-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 | 97.55% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.02% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.02% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.99% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.20% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.71% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.86% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.79% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.64% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.25% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.05% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.64% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.15% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.92% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.70% | 95.89% |
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.
| Samadera indica |
| PubChem | 162867924 |
| LOTUS | LTS0216533 |
| wikiData | Q105151984 |