10-hydroxy-6a-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
| Internal ID | 6369f082-938f-43be-b88c-50d46cd9749c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10-hydroxy-6a-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)COC(=O)C=CC6=CC(=C(C=C6)O)OC)C(=O)O |
| SMILES (Isomeric) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)COC(=O)C=CC6=CC(=C(C=C6)O)OC)C(=O)O |
| InChI | InChI=1S/C40H56O7/c1-24-14-19-39(35(44)45)20-21-40(23-47-33(43)13-9-26-8-11-28(41)29(22-26)46-7)27(34(39)25(24)2)10-12-31-37(5)17-16-32(42)36(3,4)30(37)15-18-38(31,40)6/h8-11,13,22,24-25,30-32,34,41-42H,12,14-21,23H2,1-7H3,(H,44,45) |
| InChI Key | BRRFDRKIGYRDOD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O7 |
| Molecular Weight | 648.90 g/mol |
| Exact Mass | 648.40260412 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
![2D Structure of 10-hydroxy-6a-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f5ce34c0-854e-11ee-816f-e337c070d76d.jpg "2D Structure of 10-hydroxy-6a-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid")
| 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 | 99.09% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.49% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.45% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.74% | 90.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.28% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.29% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.93% | 89.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.00% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.56% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.01% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.40% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.27% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.47% | 91.19% |
| CHEMBL3194 | P02766 | Transthyretin | 81.36% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.07% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.07% | 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.
| Plumeria obtusa |
| Uncaria rhynchophylla |
| PubChem | 495633 |
| LOTUS | LTS0126207 |
| wikiData | Q104944969 |