(4aS,6aR,6aR,6bR,8aR,9S,12aR,14aS)-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid
| Internal ID | 5f49e06b-e508-40f8-a08a-14cfe8debf23 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS,6aR,6aR,6bR,8aR,9S,12aR,14aS)-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid |
| SMILES (Canonical) | CC(=O)OCC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4=CC(CC5)(C)C)C(=O)O)C)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(CCC1=O)C)CC[C@H]4[C@]3(CC[C@@]5(C4=CC(CC5)(C)C)C(=O)O)C)C)C |
| InChI | InChI=1S/C32H48O5/c1-20(33)37-19-29(5)23-10-13-31(7)24(28(23,4)12-11-25(29)34)9-8-21-22-18-27(2,3)14-16-32(22,26(35)36)17-15-30(21,31)6/h18,21,23-24H,8-17,19H2,1-7H3,(H,35,36)/t21-,23-,24-,28+,29-,30-,31-,32+/m1/s1 |
| InChI Key | SJEAJSNWCSDEKP-QJLBSXEYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O5 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.80 |
| 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 | 94.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.55% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.09% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.61% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.23% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.65% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.33% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.00% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.28% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.00% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.75% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.70% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.34% | 95.50% |
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.
| Acridocarpus vivy |
| PubChem | 21580166 |
| LOTUS | LTS0126860 |
| wikiData | Q105254240 |