(1S,2R,4aS,6aR,6aS,8aR,10S,12aR,14aS,14bS)-10-hydroxy-1,2,6a,9,9,12a,14a-heptamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
| Internal ID | 00898934-4d45-40b2-8999-3f85539e7e9f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2R,4aS,6aR,6aS,8aR,10S,12aR,14aS,14bS)-10-hydroxy-1,2,6a,9,9,12a,14a-heptamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| SMILES (Canonical) | CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)C(=O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CC[C@@H](C5(C)C)O)C)C)C(=O)O |
| InChI | InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)21-8-9-22-26(3,4)23(31)12-13-27(22,5)20(21)11-14-29(28,7)24(30)19(18)2/h8,18-20,22-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,20+,22+,23+,24+,27-,28-,29+,30+/m1/s1 |
| InChI Key | KOEVZVSDVPMGLM-ZYJUBCOOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.30 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.37% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.19% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.55% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.81% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.46% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.90% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.32% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.12% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.97% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.48% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.37% | 90.71% |
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.
| Davidsonia pruriens |
| Maesopsis eminii |
| PubChem | 21574236 |
| LOTUS | LTS0248745 |
| wikiData | Q105143780 |