(1S,3S,9R,11S)-7-(3-hydroxybenzoyl)-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 | 58ad7d9a-51fe-43f0-b8e3-fe1cfd1c3dcf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (1S,3S,9R,11S)-7-(3-hydroxybenzoyl)-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(=CC=C4)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(=CC=C4)O)(C)C)CC=C(C)C)C |
| InChI | InChI=1S/C38H50O5/c1-23(2)14-16-27-21-37-22-28(17-15-24(3)4)36(9,10)43-33(37)30(31(40)26-12-11-13-29(39)20-26)32(41)38(34(37)42,35(27,7)8)19-18-25(5)6/h11-15,18,20,27-28,39H,16-17,19,21-22H2,1-10H3/t27-,28-,37-,38-/m0/s1 |
| InChI Key | WFIHYOMMKWRJKK-BFCBZKQHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H50O5 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 9.30 |
| There are no found synonyms. |
![2D Structure of (1S,3S,9R,11S)-7-(3-hydroxybenzoyl)-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/d323c650-82c3-11ee-a713-2f5e9d262dca.jpg "2D Structure of (1S,3S,9R,11S)-7-(3-hydroxybenzoyl)-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 | 96.62% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.68% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.34% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.94% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.87% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.73% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.61% | 90.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.26% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.80% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.37% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.74% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.32% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.22% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.05% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.03% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.23% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.13% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.03% | 90.71% |
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 | 46849194 |
| LOTUS | LTS0165838 |
| wikiData | Q105303926 |