(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,9,11,12,13,14,14a-dodecahydro-1H-picen-3-one
| Internal ID | 4a86e951-1b77-4200-a177-e01494293e48 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | (4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,9,11,12,13,14,14a-dodecahydro-1H-picen-3-one |
| SMILES (Canonical) | CC1(CCC2(C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC=C2C1)C)C)(C)C)C)C)C |
| SMILES (Isomeric) | C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC=C5[C@@]4(CCC(C5)(C)C)C)C)C)(C)C |
| InChI | InChI=1S/C30H48O/c1-25(2)17-18-27(5)20(19-25)11-15-29(7)22(27)9-10-23-28(6)14-13-24(31)26(3,4)21(28)12-16-30(23,29)8/h11,21-23H,9-10,12-19H2,1-8H3/t21-,22+,23+,27-,28-,29+,30+/m0/s1 |
| InChI Key | DHEZBSKKDBWIDN-AHNCAJPUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.80 |
| 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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.20% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.28% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.09% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.89% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.10% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.06% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.08% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.58% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.00% | 91.11% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.99% | 95.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.72% | 94.00% |
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.
| Gentiana scabra |
| PubChem | 14831168 |
| LOTUS | LTS0125214 |
| wikiData | Q104979951 |