(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
| Internal ID | 02e13305-be87-47c1-a5e5-671b6a698d3d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| SMILES (Canonical) | CC(=CC(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C)C |
| SMILES (Isomeric) | CC(=CC(=O)O[C@@H]1CC(C[C@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C)C |
| InChI | InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24+,25-,27-,32+,33-,34-,35+/m1/s1 |
| InChI Key | VYPAPFHUHDWCBI-CNSFRLJCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H52O5 |
| Molecular Weight | 552.80 g/mol |
| Exact Mass | 552.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 8.00 |
| BDBM50295311 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.06% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.21% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.14% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.70% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.18% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.16% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.01% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.29% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.21% | 93.03% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.98% | 85.30% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.10% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.79% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.51% | 97.50% |
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.
| Combretum sundaicum |
| PubChem | 45269863 |
| LOTUS | LTS0182489 |
| wikiData | Q105299126 |