2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
| Internal ID | 86d4d2e6-c6ba-4a6d-9965-bab9fd2fdfa9 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H26O11/c31-14-7-22(37)27-16(10-25(40-26(27)8-14)12-1-3-17(32)20(35)5-12)28-23(38)11-19(34)15-9-24(39)29(41-30(15)28)13-2-4-18(33)21(36)6-13/h1-8,11,16,24-25,29,31-39H,9-10H2 |
| InChI Key | VOQMBZBUYITUKS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H26O11 |
| Molecular Weight | 562.50 g/mol |
| Exact Mass | 562.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c922d500-8120-11ee-a121-7ba670d2a7b5.jpg "2D Structure of 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7606 | 76.06% |
| Caco-2 | - | 0.8947 | 89.47% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.4654 | 46.54% |
| OATP2B1 inhibitior | - | 0.5646 | 56.46% |
| OATP1B1 inhibitior | + | 0.9169 | 91.69% |
| OATP1B3 inhibitior | + | 0.9699 | 96.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8877 | 88.77% |
| P-glycoprotein inhibitior | + | 0.7179 | 71.79% |
| P-glycoprotein substrate | - | 0.7682 | 76.82% |
| CYP3A4 substrate | + | 0.5978 | 59.78% |
| CYP2C9 substrate | - | 0.5994 | 59.94% |
| CYP2D6 substrate | + | 0.5264 | 52.64% |
| CYP3A4 inhibition | - | 0.8203 | 82.03% |
| CYP2C9 inhibition | - | 0.8458 | 84.58% |
| CYP2C19 inhibition | - | 0.8611 | 86.11% |
| CYP2D6 inhibition | - | 0.8594 | 85.94% |
| CYP1A2 inhibition | - | 0.8740 | 87.40% |
| CYP2C8 inhibition | + | 0.6545 | 65.45% |
| CYP inhibitory promiscuity | - | 0.8668 | 86.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5773 | 57.73% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8249 | 82.49% |
| Skin irritation | - | 0.6248 | 62.48% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9199 | 91.99% |
| Micronuclear | + | 0.7659 | 76.59% |
| Hepatotoxicity | - | 0.7697 | 76.97% |
| skin sensitisation | - | 0.8003 | 80.03% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5857 | 58.57% |
| Acute Oral Toxicity (c) | IV | 0.4889 | 48.89% |
| Estrogen receptor binding | + | 0.7860 | 78.60% |
| Androgen receptor binding | + | 0.7816 | 78.16% |
| Thyroid receptor binding | + | 0.6538 | 65.38% |
| Glucocorticoid receptor binding | + | 0.6211 | 62.11% |
| Aromatase binding | - | 0.5674 | 56.74% |
| PPAR gamma | + | 0.7405 | 74.05% |
| Honey bee toxicity | - | 0.7543 | 75.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6987 | 69.87% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.71% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.71% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.57% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.63% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 87.88% | 96.12% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.67% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.93% | 94.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.79% | 85.11% |
| CHEMBL3194 | P02766 | Transthyretin | 84.07% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.46% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.96% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.76% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.40% | 98.75% |
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.
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| There are no matching plants. |
| PubChem | 10303168 |
| LOTUS | LTS0256620 |
| wikiData | Q105290354 |