Acetyltrichadenic Acid B
| Internal ID | d50d14bb-907a-4f9a-80c3-d07183542418 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,4R,4aS,6aS,6aR,6bR,8aR,12aR,14aS,14bS)-3-acetyloxy-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-6a-carboxylic acid |
| SMILES (Canonical) | CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C(=O)O)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C(=O)O)C)C)OC(=O)C |
| InChI | InChI=1S/C32H52O4/c1-20-22(36-21(2)33)9-10-23-29(20,6)12-11-24-30(23,7)16-18-32(26(34)35)25-19-27(3,4)13-14-28(25,5)15-17-31(24,32)8/h20,22-25H,9-19H2,1-8H3,(H,34,35)/t20-,22-,23+,24-,25+,28+,29+,30-,31+,32-/m0/s1 |
| InChI Key | HUBHMTYCFBHIOD-ZRZFXVBUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H52O4 |
| Molecular Weight | 500.80 g/mol |
| Exact Mass | 500.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 9.20 |
| CHEMBL2035574 |
| 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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.60% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.31% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.25% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.09% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.65% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.36% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.67% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.86% | 93.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.63% | 94.08% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.18% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.00% | 100.00% |
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.
| Caloncoba glauca |
| PubChem | 21636466 |
| LOTUS | LTS0124613 |
| wikiData | Q104200815 |