(2R,4aR,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
| Internal ID | f750dfa8-c492-4f8a-bad2-9f098886002f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,4aR,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@](C[C@@H]1C3=CC(=O)[C@H]4[C@@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC)C)(C)C(=O)O |
| InChI | InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)35-8)21(32)17-19-20-18-28(4,25(33)34)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24H,9-16,18H2,1-8H3,(H,33,34)/t20-,22+,23+,24+,27+,28-,29-,30-,31-/m1/s1 |
| InChI Key | SSEAJHCIILJAKF-AQQSQZBYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O4 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 7.00 |
| 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 |
|---|---|---|---|---|
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 99.24% | 94.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.15% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.24% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.21% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.15% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.01% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.98% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.39% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.48% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.99% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.83% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.15% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.02% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.12% | 93.03% |
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.
| Glycyrrhiza glabra |
| PubChem | 163030196 |
| LOTUS | LTS0093492 |
| wikiData | Q105259627 |