(1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
| Internal ID | ed210ac8-ca52-44f9-8a4d-ca4533d8419c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| SMILES (Canonical) | CC(=CCC1CC2(C(=O)C(=C3C(C2=O)(C1(C)C)CC(O3)C(C)(C)O)C(=O)C4=CC(=C(C=C4)O)O)CC(CC=C(C)C)C(=C)C)C |
| SMILES (Isomeric) | CC(=CC[C@H]1C[C@@]2(C(=O)C(=C3[C@@](C2=O)(C1(C)C)C[C@H](O3)C(C)(C)O)C(=O)C4=CC(=C(C=C4)O)O)C[C@H](CC=C(C)C)C(=C)C)C |
| InChI | InChI=1S/C38H50O7/c1-21(2)11-13-25(23(5)6)18-37-19-26(15-12-22(3)4)35(7,8)38(34(37)43)20-29(36(9,10)44)45-33(38)30(32(37)42)31(41)24-14-16-27(39)28(40)17-24/h11-12,14,16-17,25-26,29,39-40,44H,5,13,15,18-20H2,1-4,6-10H3/t25-,26-,29-,37+,38-/m0/s1 |
| InChI Key | JNILVZATLAJYTR-LUZAWTANSA-N |
| Popularity | 1 reference 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 | 7.90 |
| There are no found synonyms. |
![2D Structure of (1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/68d1d8d0-83b1-11ee-90fb-3b0634d13c09.jpg "2D Structure of (1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-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 | 99.73% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.54% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.81% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.53% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.04% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.76% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.72% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.03% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.89% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.25% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.70% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.40% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.76% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.58% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.08% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.74% | 99.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.65% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.54% | 98.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.29% | 96.90% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.48% | 93.04% |
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 | 162857094 |
| LOTUS | LTS0158172 |
| wikiData | Q105131923 |