(1R,3S,9R,11R)-7-(4-hydroxy-3-methoxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
| Internal ID | e67c6056-9363-49eb-a694-194623d5b77b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (1R,3S,9R,11R)-7-(4-hydroxy-3-methoxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione |
| SMILES (Canonical) | CC(=CCC1CC23CC(C(OC2=C(C(=O)C(C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)OC)(C)C)CC=C(C)C)C |
| SMILES (Isomeric) | CC(=CC[C@@H]1C[C@@]23C[C@@H](C(OC2=C(C(=O)[C@@](C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)OC)(C)C)CC=C(C)C)C |
| InChI | InChI=1S/C39H52O6/c1-23(2)12-15-27-21-38-22-28(16-13-24(3)4)37(9,10)45-34(38)31(32(41)26-14-17-29(40)30(20-26)44-11)33(42)39(35(38)43,36(27,7)8)19-18-25(5)6/h12-14,17-18,20,27-28,40H,15-16,19,21-22H2,1-11H3/t27-,28+,38-,39+/m1/s1 |
| InChI Key | KMXJENAJTXOUOJ-OJADYILXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H52O6 |
| Molecular Weight | 616.80 g/mol |
| Exact Mass | 616.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 9.20 |
| There are no found synonyms. |
![2D Structure of (1R,3S,9R,11R)-7-(4-hydroxy-3-methoxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0a097df0-8794-11ee-bbc6-0b068a2225ed.jpg "2D Structure of (1R,3S,9R,11R)-7-(4-hydroxy-3-methoxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-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 | 99.04% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.86% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.75% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.22% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.01% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.28% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.13% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.99% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.97% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.82% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.75% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.40% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.57% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.89% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.28% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.18% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.76% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.36% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.83% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.68% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.33% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.12% | 91.49% |
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 assugu |
| PubChem | 162902570 |
| LOTUS | LTS0240693 |
| wikiData | Q105143243 |