10-hydroxy-2-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,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 | e9e7dd13-7dfe-42fb-aede-780f3bcdc071 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10-hydroxy-2-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,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) | CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O)COC(=O)C=CC6=CC=C(C=C6)O |
| SMILES (Isomeric) | CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O)COC(=O)C=CC6=CC=C(C=C6)O |
| InChI | InChI=1S/C39H54O6/c1-24-26(23-45-32(42)14-9-25-7-10-27(40)11-8-25)15-20-39(34(43)44)22-21-37(5)28(33(24)39)12-13-30-36(4)18-17-31(41)35(2,3)29(36)16-19-38(30,37)6/h7-12,14,24,26,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44) |
| InChI Key | KZEFHUMSFIGJBU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H54O6 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.39203944 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
![2D Structure of 10-hydroxy-2-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,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/dd7cf590-8667-11ee-b95b-db81f20c9747.jpg "2D Structure of 10-hydroxy-2-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,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 | 97.86% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.25% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.58% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.89% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.77% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.17% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.23% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.34% | 91.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.35% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.23% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.84% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.74% | 97.64% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.16% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.16% | 89.67% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.89% | 89.44% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.76% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.73% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.68% | 89.00% |
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.
| Plumeria obtusa |
| PubChem | 124222347 |
| LOTUS | LTS0061333 |
| wikiData | Q105148107 |