3a,6,6,10a,12a-Pentamethyl-1-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,4,5,5a,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepin-8-one
| Internal ID | 9c3a4494-48cf-4f00-8590-8b4a8b0e1a00 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3a,6,6,10a,12a-pentamethyl-1-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,4,5,5a,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepin-8-one |
| SMILES (Canonical) | CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(=O)OC5(C)C)C)C)C |
| SMILES (Isomeric) | CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(=O)OC5(C)C)C)C)C |
| InChI | InChI=1S/C30H44O4/c1-18-8-10-23(33-26(18)32)19(2)20-12-16-30(7)22-9-11-24-27(3,4)34-25(31)14-15-28(24,5)21(22)13-17-29(20,30)6/h8,19-20,23-24H,9-17H2,1-7H3 |
| InChI Key | CIJGXTFLNCISLE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O4 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of 3a,6,6,10a,12a-Pentamethyl-1-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,4,5,5a,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepin-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/8800f6f0-8553-11ee-a51f-a33e0a9e144d.jpg "2D Structure of 3a,6,6,10a,12a-Pentamethyl-1-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,4,5,5a,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepin-8-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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.35% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.05% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.18% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.45% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.20% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.89% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.69% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.62% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.04% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.95% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.81% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.71% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.37% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.19% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.60% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.20% | 95.89% |
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.
| Kadsura coccinea |
| PubChem | 75304807 |
| LOTUS | LTS0134993 |
| wikiData | Q104959861 |