(3E,3aS,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione
| Internal ID | 6402e8c7-b6ea-478e-85dc-c50bbd855a89 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3E,3aS,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione |
| SMILES (Canonical) | CC(=C1C(=O)CC2C1(CCC3C2(CCC(=O)C3(C)C)C)C)C=CC=C(C)C(=O)C=CC(=O)C |
| SMILES (Isomeric) | C/C(=C/1\C(=O)C[C@@H]2[C@@]1(CCC3[C@@]2(CCC(=O)C3(C)C)C)C)/C=C/C=C(\C)/C(=O)/C=C/C(=O)C |
| InChI | InChI=1S/C29H38O4/c1-18(21(31)12-11-20(3)30)9-8-10-19(2)26-22(32)17-24-28(6)16-14-25(33)27(4,5)23(28)13-15-29(24,26)7/h8-12,23-24H,13-17H2,1-7H3/b10-8+,12-11+,18-9+,26-19-/t23?,24-,28-,29-/m0/s1 |
| InChI Key | LZZDDKOYYZTLIC-ZYKWNDROSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O4 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of (3E,3aS,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9271d2f0-856d-11ee-91f0-b52ba1ed7ba9.jpg "2D Structure of (3E,3aS,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione")
| 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 | 93.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.77% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.31% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.09% | 91.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.92% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.79% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.40% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.43% | 98.95% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.43% | 85.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.75% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.63% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.71% | 85.30% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.60% | 93.04% |
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.
| There are no matching plants. |
| PubChem | 101151114 |
| LOTUS | LTS0131263 |
| wikiData | Q105160237 |