1,11-Dihydroxy-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | 5ceab489-3816-4569-9310-a39390764297 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 1,11-dihydroxy-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1(C)O)C)C(=O)O |
| SMILES (Isomeric) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1(C)O)C)C(=O)O |
| InChI | InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(41)32(34(2,3)28(35)17-18-37(29,36)6)46-30(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40-41,45H,14,16-22H2,1-7H3,(H,43,44) |
| InChI Key | BZORLJPADUHVJE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H54O7 |
| Molecular Weight | 634.80 g/mol |
| Exact Mass | 634.38695406 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 7.30 |
| 3-O-trans-p-coumaroyltormentic acid |
| 121072-40-0 |
| 121064-78-6 |
![2D Structure of 1,11-Dihydroxy-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f36a1040-8643-11ee-aad1-eb00e6e088cc.jpg "2D Structure of 1,11-Dihydroxy-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 | 98.47% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.79% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.79% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.29% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.89% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.87% | 97.64% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.09% | 91.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.00% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.60% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.49% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.64% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.94% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.68% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.29% | 92.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.76% | 100.00% |
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.
| Berberis koreana |
| Ficus mucuso |
| PubChem | 72730088 |
| LOTUS | LTS0058605 |
| wikiData | Q104950606 |