8a-(5,7-dihydroxy-4-oxochromen-2-yl)-8-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
| Internal ID | 3526161e-8fb9-4d4f-b345-e7d2ee6151fe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 8a-(5,7-dihydroxy-4-oxochromen-2-yl)-8-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione |
| SMILES (Canonical) | CC1=CCC2C(=O)C(=CC(=O)C2(C1CC3C(=C)C(=O)CC4C3(CCCC4(C)CO)C)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC |
| SMILES (Isomeric) | CC1=CCC2C(=O)C(=CC(=O)C2(C1CC3C(=C)C(=O)CC4C3(CCCC4(C)CO)C)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC |
| InChI | InChI=1S/C36H40O9/c1-18-7-8-21-33(43)28(44-5)16-30(42)36(21,31-15-26(41)32-25(40)11-20(38)12-27(32)45-31)22(18)13-23-19(2)24(39)14-29-34(3,17-37)9-6-10-35(23,29)4/h7,11-12,15-16,21-23,29,37-38,40H,2,6,8-10,13-14,17H2,1,3-5H3 |
| InChI Key | PWTMVZNHDPRWEA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H40O9 |
| Molecular Weight | 616.70 g/mol |
| Exact Mass | 616.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of 8a-(5,7-dihydroxy-4-oxochromen-2-yl)-8-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/046f8510-8495-11ee-96fa-c3669ff78086.jpg "2D Structure of 8a-(5,7-dihydroxy-4-oxochromen-2-yl)-8-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione")
| 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 | 99.69% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 98.66% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.79% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.97% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.62% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.90% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.10% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.59% | 94.75% |
| CHEMBL3194 | P02766 | Transthyretin | 88.91% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.47% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.36% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.68% | 92.94% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 84.74% | 96.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.64% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.18% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.80% | 92.62% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.70% | 97.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.90% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.43% | 91.19% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.44% | 96.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.24% | 95.50% |
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.
| Dichrostachys cinerea |
| PubChem | 75068825 |
| LOTUS | LTS0113785 |
| wikiData | Q105215988 |