[2-[5,7-Dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxo-2,3-dihydrochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4-dimethoxybenzoate
Internal ID | be554fae-1d73-4b60-84f3-2b37cd109533 |
Taxonomy | Phenylpropanoids and polyketides > Homoisoflavonoids > Homoisoflavans > Homoisoflavanones |
IUPAC Name | [2-[5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxo-2,3-dihydrochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4-dimethoxybenzoate |
SMILES (Canonical) | CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC=C(C=C3)O)C4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C=C5)OC)OC)O |
SMILES (Isomeric) | CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC=C(C=C3)O)C4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C=C5)OC)OC)O |
InChI | InChI=1S/C32H34O13/c1-14-24(35)22-26(37)17(10-15-4-7-18(34)8-5-15)13-43-29(22)23(25(14)36)30-31(28(39)27(38)21(12-33)44-30)45-32(40)16-6-9-19(41-2)20(11-16)42-3/h4-9,11,17,21,27-28,30-31,33-36,38-39H,10,12-13H2,1-3H3 |
InChI Key | LGJKEVXHVZMZCQ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H34O13 |
Molecular Weight | 626.60 g/mol |
Exact Mass | 626.19994113 g/mol |
Topological Polar Surface Area (TPSA) | 202.00 Ų |
XlogP | 2.90 |
There are no found synonyms. |
![2D Structure of [2-[5,7-Dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxo-2,3-dihydrochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4-dimethoxybenzoate 2D Structure of [2-[5,7-Dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxo-2,3-dihydrochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c93bbef0-84b3-11ee-bb19-93d7a7c00fbd.jpg)
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 |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.78% | 99.17% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.26% | 96.21% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.39% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.30% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.17% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.25% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.90% | 89.00% |
CHEMBL220 | P22303 | Acetylcholinesterase | 91.67% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.24% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.79% | 97.09% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.76% | 95.89% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.62% | 95.17% |
CHEMBL2535 | P11166 | Glucose transporter | 87.15% | 98.75% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.04% | 95.56% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.76% | 96.95% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.57% | 93.10% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.68% | 91.07% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.11% | 90.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.64% | 92.50% |
CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 82.46% | 96.69% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.71% | 96.00% |
CHEMBL1255126 | O15151 | Protein Mdm4 | 81.70% | 90.20% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.11% | 97.14% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.09% | 95.50% |
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.
Eleutherococcus brachypus |
PubChem | 75597277 |
LOTUS | LTS0124782 |
wikiData | Q105151388 |