[(4aR,6aR,6aS,6bS,8aR,12aS,14aS,14bR)-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
| Internal ID | 9644e9c8-1dbd-4034-8454-2e5deed26a55 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(4aR,6aR,6aS,6bS,8aR,12aS,14aS,14bR)-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(=O)C4(C3(CCC5(C4CC(CC5)(C)C)C)C)O)C)C |
| SMILES (Isomeric) | CC(=O)OC1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@H]2CC(=O)[C@]4([C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C)C)O)C)C |
| InChI | InChI=1S/C32H52O4/c1-20(33)36-25-11-12-29(7)21(27(25,4)5)10-13-30(8)22(29)18-24(34)32(35)23-19-26(2,3)14-15-28(23,6)16-17-31(30,32)9/h21-23,25,35H,10-19H2,1-9H3/t21-,22-,23-,25?,28+,29-,30+,31-,32+/m0/s1 |
| InChI Key | GWMSDMQWKMSCJR-QAUUQJPESA-N |
| Popularity | 0 references 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 | 7.90 |
| There are no found synonyms. |
![2D Structure of [(4aR,6aR,6aS,6bS,8aR,12aS,14aS,14bR)-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7fd417c0-86d0-11ee-9307-b7d9db27993c.jpg "2D Structure of [(4aR,6aR,6aS,6bS,8aR,12aS,14aS,14bR)-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate")
| 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 | 95.93% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.21% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.10% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.56% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.02% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.43% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.03% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.80% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.79% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.48% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.79% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.34% | 91.19% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.27% | 92.97% |
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.
| Rubia argyi |
| Rubia cordifolia |
| PubChem | 138114012 |
| LOTUS | LTS0060158 |
| wikiData | Q104402717 |