[2-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
| Internal ID | eba4ae0e-8cc4-48e8-a18d-93242fb095fc |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavan-3-ols |
| IUPAC Name | [2-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate |
| SMILES (Canonical) | COC1=C(C=C(C=C1O)C(=O)OC2CC3=C(C(=CC(=C3)O)O)OC2C4=CC(=C(C=C4)O)O)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1O)C(=O)OC2CC3=C(C(=CC(=C3)O)O)OC2C4=CC(=C(C=C4)O)O)O |
| InChI | InChI=1S/C23H20O10/c1-31-22-16(27)6-12(7-17(22)28)23(30)32-19-8-11-4-13(24)9-18(29)20(11)33-21(19)10-2-3-14(25)15(26)5-10/h2-7,9,19,21,24-29H,8H2,1H3 |
| InChI Key | BHRUNXQNECFIPT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H20O10 |
| Molecular Weight | 456.40 g/mol |
| Exact Mass | 456.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [2-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-34-dihydroxyphenyl-68-dihydroxy-34-dihydro-2h-chromen-3-yl-35-dihydroxy-4-methoxybenzoate.jpg "2D Structure of [2-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7269 | 72.69% |
| Caco-2 | - | 0.8271 | 82.71% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6366 | 63.66% |
| OATP2B1 inhibitior | + | 0.5681 | 56.81% |
| OATP1B1 inhibitior | + | 0.8587 | 85.87% |
| OATP1B3 inhibitior | + | 0.9747 | 97.47% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5782 | 57.82% |
| P-glycoprotein inhibitior | - | 0.4684 | 46.84% |
| P-glycoprotein substrate | - | 0.7919 | 79.19% |
| CYP3A4 substrate | + | 0.6666 | 66.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7217 | 72.17% |
| CYP3A4 inhibition | - | 0.5678 | 56.78% |
| CYP2C9 inhibition | - | 0.7191 | 71.91% |
| CYP2C19 inhibition | - | 0.7336 | 73.36% |
| CYP2D6 inhibition | - | 0.7649 | 76.49% |
| CYP1A2 inhibition | + | 0.6119 | 61.19% |
| CYP2C8 inhibition | + | 0.6333 | 63.33% |
| CYP inhibitory promiscuity | - | 0.5911 | 59.11% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5740 | 57.40% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.6809 | 68.09% |
| Skin irritation | - | 0.6862 | 68.62% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8495 | 84.95% |
| Micronuclear | + | 0.8559 | 85.59% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9286 | 92.86% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8040 | 80.40% |
| Acute Oral Toxicity (c) | III | 0.5351 | 53.51% |
| Estrogen receptor binding | + | 0.7842 | 78.42% |
| Androgen receptor binding | + | 0.7281 | 72.81% |
| Thyroid receptor binding | - | 0.4943 | 49.43% |
| Glucocorticoid receptor binding | + | 0.6898 | 68.98% |
| Aromatase binding | - | 0.6903 | 69.03% |
| PPAR gamma | + | 0.6580 | 65.80% |
| Honey bee toxicity | - | 0.8361 | 83.61% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.8498 | 84.98% |
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 | 98.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.78% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.83% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.16% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.69% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.37% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.18% | 97.09% |
| CHEMBL3194 | P02766 | Transthyretin | 88.12% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.87% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.51% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.51% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.08% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.93% | 96.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.48% | 99.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.65% | 94.73% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.20% | 97.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.99% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.23% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162972577 |
| LOTUS | LTS0165020 |
| wikiData | Q104936194 |