(1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-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 | 1ed17e02-a209-4183-a4cc-d1569d20ab02 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-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)O)(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)O)(C)C)CC=C(C)C)C |
| InChI | InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27-,37+,38+/m1/s1 |
| InChI Key | KXTNVBQRLRYVCO-SXWQGSMXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H50O6 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 8.90 |
| There are no found synonyms. |
![2D Structure of (1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-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/2023/11/09ba4460-857c-11ee-bef4-b9f017444a66.jpg "2D Structure of (1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-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 | 99.12% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.57% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.25% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.66% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.21% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.50% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.27% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.25% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.28% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.92% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.85% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.80% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.76% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.29% | 94.45% |
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 cowa |
| Pentadesma butyracea |
| PubChem | 10579514 |
| LOTUS | LTS0043351 |
| wikiData | Q105147513 |