(1S,3S,9R,11S)-7-(3,4-dihydroxybenzoyl)-11-[(2R)-2,3-dihydroxy-3-methylbutyl]-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 | 3bd412b7-8b7c-428e-8f83-eee647636150 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (1S,3S,9R,11S)-7-(3,4-dihydroxybenzoyl)-11-[(2R)-2,3-dihydroxy-3-methylbutyl]-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H52O8/c1-21(2)11-13-24-19-37-20-25(18-28(41)35(7,8)45)34(5,6)38(33(37)44,16-15-22(3)4)31(43)29(32(37)46-36(24,9)10)30(42)23-12-14-26(39)27(40)17-23/h11-12,14-15,17,24-25,28,39-41,45H,13,16,18-20H2,1-10H3/t24-,25+,28+,37+,38-/m0/s1 |
| InChI Key | LSEYPIXFPUCVGX-SOOLSKLYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H52O8 |
| Molecular Weight | 636.80 g/mol |
| Exact Mass | 636.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of (1S,3S,9R,11S)-7-(3,4-dihydroxybenzoyl)-11-[(2R)-2,3-dihydroxy-3-methylbutyl]-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/c3ebe6b0-85fd-11ee-9d1d-13f36538387a.jpg "2D Structure of (1S,3S,9R,11S)-7-(3,4-dihydroxybenzoyl)-11-[(2R)-2,3-dihydroxy-3-methylbutyl]-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 | 99.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.34% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.80% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.56% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.01% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.07% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.81% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.55% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.77% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.12% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.74% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.85% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.76% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.23% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.67% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.60% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.43% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.16% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.15% | 89.34% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.07% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.01% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.60% | 96.90% |
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.
| Moronobea coccinea |
| PubChem | 102283882 |
| LOTUS | LTS0077580 |
| wikiData | Q104400390 |