(1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-11-[(E)-3-hydroxy-3-methylbut-1-enyl]-4,4,10,10-tetramethyl-3,9-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
| Internal ID | aea607ec-94b5-40e9-b557-04b8128f2ceb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-11-[(E)-3-hydroxy-3-methylbut-1-enyl]-4,4,10,10-tetramethyl-3,9-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione |
| SMILES (Canonical) | CC(=CCC1CC23CC(C(C(C2=O)(C(=O)C(=C3OC1(C)C)C(=O)C4=CC(=C(C=C4)O)O)CC=C(C)C)(C)C)C=CC(C)(C)O)C |
| SMILES (Isomeric) | CC(=CC[C@H]1C[C@]23C[C@@H](C([C@](C2=O)(C(=O)C(=C3OC1(C)C)C(=O)C4=CC(=C(C=C4)O)O)CC=C(C)C)(C)C)/C=C/C(C)(C)O)C |
| InChI | InChI=1S/C38H50O7/c1-22(2)11-13-26-21-37-20-25(16-17-34(5,6)44)35(7,8)38(33(37)43,18-15-23(3)4)31(42)29(32(37)45-36(26,9)10)30(41)24-12-14-27(39)28(40)19-24/h11-12,14-17,19,25-26,39-40,44H,13,18,20-21H2,1-10H3/b17-16+/t25-,26-,37-,38-/m0/s1 |
| InChI Key | PQVLCOIEXGCVLV-XUGHOFGRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H50O7 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 7.20 |
| There are no found synonyms. |
![2D Structure of (1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-11-[(E)-3-hydroxy-3-methylbut-1-enyl]-4,4,10,10-tetramethyl-3,9-bis(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/b41e7800-863d-11ee-9a9c-9fc6aaf6e39a.jpg "2D Structure of (1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-11-[(E)-3-hydroxy-3-methylbut-1-enyl]-4,4,10,10-tetramethyl-3,9-bis(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 | 99.03% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.30% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.04% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.56% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.36% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.46% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.11% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.85% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.78% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.19% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.40% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.41% | 96.90% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.52% | 89.34% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 82.01% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.65% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.53% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.98% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.89% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.69% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.44% | 85.14% |
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.
| Symphonia globulifera |
| PubChem | 46849357 |
| LOTUS | LTS0236473 |
| wikiData | Q105213484 |