(4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
| Internal ID | d21b2cbe-316f-4eb1-99fe-06a0d0b74d29 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCCC1C2(CCC(=O)C(C2CCC1(C)O)(C)C)C)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CC/C(=C/CC[C@@H]1[C@]2(CCC(=O)C([C@H]2CC[C@@]1(C)O)(C)C)C)/C)/C)C |
| InChI | InChI=1S/C30H50O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-29(7)20-19-27(31)28(5,6)25(29)18-21-30(26,8)32/h12,14,16,25-26,32H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+/t25-,26-,29+,30-/m1/s1 |
| InChI Key | CISVDYPCZUPOCT-IWUGDOPDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
![2D Structure of (4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/19ac9150-8153-11ee-91cf-990952ac8a4b.jpg "2D Structure of (4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one")
| 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 | 96.39% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.19% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.24% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.19% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.17% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.14% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.42% | 85.30% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.98% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.67% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.34% | 91.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.29% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.29% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.29% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.27% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.22% | 99.23% |
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.
| Pistacia lentiscus |
| PubChem | 162891948 |
| LOTUS | LTS0023070 |
| wikiData | Q104960209 |