3-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one
| Internal ID | d0d545b0-a8c4-40cf-9a26-6810435196f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H42O9/c1-17-8-11-35(26-15-22(40)29-21(39)12-19(37)13-23(29)44-26)25(41)16-27(43-6)36(42)32(35)28(17)31(45-36)30-18(2)20(38)14-24-33(3,4)9-7-10-34(24,30)5/h8,12-13,15-16,20,24,28,30-32,37-39,42H,2,7,9-11,14H2,1,3-6H3/t20-,24-,28?,30+,31?,32?,34-,35?,36?/m0/s1 |
| InChI Key | RQALJXHLWPYPQC-DMZALRFMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H42O9 |
| Molecular Weight | 618.70 g/mol |
| Exact Mass | 618.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of 3-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/4c1ba410-8560-11ee-870b-8ddb9504a1ad.jpg "2D Structure of 3-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one")
| 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 | 99.70% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.99% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.22% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.87% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.75% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.52% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.14% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.38% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.74% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.91% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.77% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.50% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.78% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.48% | 97.28% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 87.11% | 91.76% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.09% | 96.43% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 86.86% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.10% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.28% | 96.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.45% | 96.12% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.39% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.18% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.30% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.89% | 95.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.82% | 82.38% |
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 |
| Vittadinia gracilis |
| PubChem | 44557355 |
| LOTUS | LTS0127610 |
| wikiData | Q105269966 |