1-[3-[6-[2,4-Dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
| Internal ID | a68ea47e-4513-458a-bd68-5a0fb4d94e9c |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | 1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H38O9/c1-21(2)4-12-27-33(44)16-14-29(38(27)47)40(49)36-30(23-5-9-25(41)10-6-23)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-8-24-7-11-26(42)20-35(24)46/h4-11,13-17,19-20,30-31,36,41-42,44-48H,12,18H2,1-3H3 |
| InChI Key | WDCSNUYKXLXPBM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H38O9 |
| Molecular Weight | 662.70 g/mol |
| Exact Mass | 662.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
![2D Structure of 1-[3-[6-[2,4-Dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/9ff5ed10-84c4-11ee-a4f7-e989bfe225d4.jpg "2D Structure of 1-[3-[6-[2,4-Dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one")
| 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 | 99.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.87% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.03% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.40% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.37% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.20% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.16% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.37% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.29% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 89.26% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.01% | 85.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.75% | 91.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.24% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.96% | 90.71% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.00% | 91.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.79% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.50% | 95.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.82% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.21% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.20% | 96.95% |
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.
| Morus alba |
| PubChem | 73818302 |
| LOTUS | LTS0102154 |
| wikiData | Q105302269 |