(1R,5S,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-1,7-bis(3-methylbut-3-enyl)-5-[(2,4,4-trimethylcyclohexen-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione
| Internal ID | a1e31674-26a3-4c03-a57b-b5d65dfcd039 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | (1R,5S,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-1,7-bis(3-methylbut-3-enyl)-5-[(2,4,4-trimethylcyclohexen-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione |
| SMILES (Canonical) | CC1=C(CCC(C1)(C)C)CC23C(=O)C(=C(C4=CC(=C(C=C4)O)O)O)C(=O)C(C2=O)(CC(C3(C)C)CCC(=C)C)CCC(=C)C |
| SMILES (Isomeric) | CC1=C(CCC(C1)(C)C)C[C@@]23C(=O)C(=C(C4=CC(=C(C=C4)O)O)O)C(=O)[C@@](C2=O)(C[C@@H](C3(C)C)CCC(=C)C)CCC(=C)C |
| InChI | InChI=1S/C38H50O6/c1-22(2)10-12-27-21-37(17-14-23(3)4)32(42)30(31(41)25-11-13-28(39)29(40)18-25)33(43)38(34(37)44,36(27,8)9)20-26-15-16-35(6,7)19-24(26)5/h11,13,18,27,39-41H,1,3,10,12,14-17,19-21H2,2,4-9H3/t27-,37-,38+/m0/s1 |
| InChI Key | BYKTVVXTEVCNGE-IWLFBSKCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H50O6 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 9.50 |
| There are no found synonyms. |
![2D Structure of (1R,5S,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-1,7-bis(3-methylbut-3-enyl)-5-[(2,4,4-trimethylcyclohexen-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione](https://plantaedb.com/storage/docs/compounds/2023/11/9e0683c0-8049-11ee-a230-891c91012905.jpg "2D Structure of (1R,5S,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-1,7-bis(3-methylbut-3-enyl)-5-[(2,4,4-trimethylcyclohexen-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.38% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.35% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.00% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.71% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.47% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.64% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.22% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.90% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.42% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.93% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.27% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.19% | 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.
| Isodon excisus |
| Isodon inflexus |
| Moronobea coccinea |
| PubChem | 102283888 |
| LOTUS | LTS0058960 |
| wikiData | Q105379824 |