(1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
| Internal ID | df15efc1-4bfe-411f-a555-03d631640f12 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]bicyclo[3.3.1]nonane-2,4,9-trione |
| SMILES (Canonical) | CC(=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(CCC(=C)C)C(=C)C)C |
| SMILES (Isomeric) | CC(=CC[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@@H](CCC(=C)C)C(=C)C)C |
| InChI | InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-41H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/t27-,28-,37+,38-/m1/s1 |
| InChI Key | TZZQZCIACNYHBG-AXUJFQPTSA-N |
| Popularity | 12 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 | 10.60 |
| There are no found synonyms. |
![2D Structure of (1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]bicyclo[3.3.1]nonane-2,4,9-trione](https://plantaedb.com/storage/docs/compounds/2023/11/222e9580-86af-11ee-89d5-ff224ddc05c0.jpg "2D Structure of (1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.90% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.26% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.39% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.59% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.81% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.55% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.52% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.29% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.17% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.80% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.37% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.30% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.87% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.31% | 99.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.49% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.08% | 90.00% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 80.67% | 95.42% |
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.
| Clusia rosea |
| Garcinia indica |
| Garcinia portoricensis |
| Garcinia subelliptica |
| Garcinia xanthochymus |
| PubChem | 101688705 |
| LOTUS | LTS0099341 |
| wikiData | Q104402010 |