(1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
| Internal ID | 62f0dcdd-ff0d-440d-a263-c8012c637159 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione |
| SMILES (Canonical) | CC(=CCCC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC=C(C)CCC=C(C)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/C[C@@H]1C[C@]2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)C/C=C(\C)/CCC=C(C)C)/C)C |
| InChI | InChI=1S/C43H58O6/c1-27(2)13-11-15-30(7)17-19-33-26-42(23-22-31(8)16-12-14-28(3)4)38(47)36(37(46)32-18-20-34(44)35(45)25-32)39(48)43(40(42)49,41(33,9)10)24-21-29(5)6/h13-14,17-18,20-22,25,33,44-46H,11-12,15-16,19,23-24,26H2,1-10H3/b30-17+,31-22+,37-36?/t33-,42+,43-/m1/s1 |
| InChI Key | AWADGPGGHLGLFD-FCOZMSKQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H58O6 |
| Molecular Weight | 670.90 g/mol |
| Exact Mass | 670.42333957 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 12.10 |
| There are no found synonyms. |
![2D Structure of (1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione](https://plantaedb.com/storage/docs/compounds/2023/11/77381c50-8599-11ee-91bc-6bb731d4cba2.jpg "2D Structure of (1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5-(3-methylbut-2-enyl)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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.26% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.14% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.87% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.82% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.30% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.21% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.59% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.15% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.11% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.70% | 85.30% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.60% | 92.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.60% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.55% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.34% | 90.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.51% | 93.99% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.49% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.92% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.31% | 100.00% |
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.
| Garcinia oblongifolia |
| Symphonia globulifera |
| PubChem | 101180770 |
| LOTUS | LTS0184587 |
| wikiData | Q104400303 |