14-hydroxy-10-(4-hydroxyphenoxy)-13-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
| Internal ID | 0bb74073-683c-42b2-bdc4-d08dfa120d97 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 14-hydroxy-10-(4-hydroxyphenoxy)-13-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| SMILES (Canonical) | CC1C2C3C(C(C4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C(=O)O)C)C)(C)C)OC6=CC=C(C=C6)O)C)OC)O |
| SMILES (Isomeric) | CC1C2C3C(C(C4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C(=O)O)C)C)(C)C)OC6=CC=C(C=C6)O)C)OC)O |
| InChI | InChI=1S/C37H54O6/c1-21-13-18-37(32(40)41)20-19-35(6)28(27(37)22(21)2)29(39)30(42-8)31-34(5)16-15-26(43-24-11-9-23(38)10-12-24)33(3,4)25(34)14-17-36(31,35)7/h9-13,22,25-31,38-39H,14-20H2,1-8H3,(H,40,41) |
| InChI Key | XMKJZHFUCPILAV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H54O6 |
| Molecular Weight | 594.80 g/mol |
| Exact Mass | 594.39203944 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.51% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.84% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.27% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.05% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.08% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.13% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.43% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.12% | 91.07% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.39% | 94.08% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.73% | 94.97% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.64% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.83% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.39% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.18% | 97.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.76% | 91.19% |
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.
| Nerium oleander |
| PubChem | 14287163 |
| LOTUS | LTS0172536 |
| wikiData | Q104944898 |