[(3S,4aR,6aR,6aR,6bR,8aS,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
| Internal ID | 11a7cd0d-b578-479d-9043-d9ec95ae6a90 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(3S,4aR,6aR,6aR,6bR,8aS,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate |
| SMILES (Canonical) | CC1C=CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@@H]1C=CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C |
| InChI | InChI=1S/C31H50O2/c1-20-10-9-15-28(5)18-19-30(7)22(26(20)28)11-12-24-29(6)16-14-25(33-21(2)32)27(3,4)23(29)13-17-31(24,30)8/h9-10,20,22-26H,11-19H2,1-8H3/t20-,22-,23+,24+,25+,26-,28-,29+,30-,31-/m1/s1 |
| InChI Key | MEJDDGCMDQZTHG-YHNASTSASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H50O2 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.60 |
| There are no found synonyms. |
![2D Structure of [(3S,4aR,6aR,6aR,6bR,8aS,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f0a57530-8652-11ee-8f95-a13e686f2356.jpg "2D Structure of [(3S,4aR,6aR,6aR,6bR,8aS,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.19% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.66% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.95% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.93% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.44% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.95% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.89% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.90% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.82% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.57% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.59% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.27% | 86.33% |
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.
| Liatris microcephala |
| PubChem | 162847263 |
| LOTUS | LTS0035727 |
| wikiData | Q105162267 |