(2R,4aS,6aS,6aR,6bS,8aS,9R,11R,12aR,14aR,14bR)-11-hydroxy-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid
| Internal ID | de57c97c-e8f5-4a8b-8772-71a9bfa09c72 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,4aS,6aS,6aR,6bS,8aS,9R,11R,12aR,14aR,14bR)-11-hydroxy-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid |
| SMILES (Canonical) | CC1C(=O)C(CC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)[C@@H](C[C@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C)O |
| InChI | InChI=1S/C30H48O4/c1-18-23(32)19(31)16-21-27(18,4)9-8-20-28(21,5)13-15-30(7)22-17-26(3,24(33)34)11-10-25(22,2)12-14-29(20,30)6/h18-22,31H,8-17H2,1-7H3,(H,33,34)/t18-,19+,20-,21-,22+,25+,26+,27+,28+,29+,30+/m0/s1 |
| InChI Key | KVLFXTHBJNNYDP-UFKTWEMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.75% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.23% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.89% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.31% | 96.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.82% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.56% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.60% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.54% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.30% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.32% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.67% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.83% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.23% | 92.94% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.03% | 98.10% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.47% | 95.52% |
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.
| Acanthothamnus aphyllus |
| PubChem | 162935459 |
| LOTUS | LTS0216893 |
| wikiData | Q105146591 |