2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
| Internal ID | e3a839e7-a2b0-432d-9ecf-48b7dbd26ec0 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| SMILES (Canonical) | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC(=C4C5C(C(C(C(O5)CO)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O |
| SMILES (Isomeric) | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC(=C4C5C(C(C(C(O5)CO)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O |
| InChI | InChI=1S/C36H36O17/c37-10-23-28(47)30(49)31(50)36(51-23)26-21(45)9-20(44)25-27(29(48)33(53-35(25)26)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-22(46)32(52-34(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,22-23,27-33,36-50H,7,10H2 |
| InChI Key | JBDZOCOBUGXPJW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H36O17 |
| Molecular Weight | 740.70 g/mol |
| Exact Mass | 740.19524968 g/mol |
| Topological Polar Surface Area (TPSA) | 311.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.51 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/00f3f7c0-8614-11ee-b145-0743bdcaf7fd.jpg "2D Structure of 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6354 | 63.54% |
| Caco-2 | - | 0.9074 | 90.74% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Nucleus | 0.4480 | 44.80% |
| OATP2B1 inhibitior | - | 0.8459 | 84.59% |
| OATP1B1 inhibitior | + | 0.8865 | 88.65% |
| OATP1B3 inhibitior | + | 0.9713 | 97.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7627 | 76.27% |
| P-glycoprotein inhibitior | + | 0.6169 | 61.69% |
| P-glycoprotein substrate | - | 0.7551 | 75.51% |
| CYP3A4 substrate | + | 0.5867 | 58.67% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | + | 0.3459 | 34.59% |
| CYP3A4 inhibition | - | 0.9014 | 90.14% |
| CYP2C9 inhibition | - | 0.9446 | 94.46% |
| CYP2C19 inhibition | - | 0.9185 | 91.85% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.9124 | 91.24% |
| CYP2C8 inhibition | + | 0.5611 | 56.11% |
| CYP inhibitory promiscuity | - | 0.8647 | 86.47% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6685 | 66.85% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.8904 | 89.04% |
| Skin irritation | - | 0.7763 | 77.63% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | + | 0.6164 | 61.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9167 | 91.67% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | - | 0.8427 | 84.27% |
| skin sensitisation | - | 0.8594 | 85.94% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7258 | 72.58% |
| Acute Oral Toxicity (c) | III | 0.4032 | 40.32% |
| Estrogen receptor binding | + | 0.7953 | 79.53% |
| Androgen receptor binding | + | 0.6914 | 69.14% |
| Thyroid receptor binding | + | 0.5814 | 58.14% |
| Glucocorticoid receptor binding | - | 0.6021 | 60.21% |
| Aromatase binding | + | 0.5243 | 52.43% |
| PPAR gamma | + | 0.7336 | 73.36% |
| Honey bee toxicity | - | 0.7867 | 78.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4731 | 47.31% |
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 | 99.71% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.75% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.85% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.54% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.96% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.43% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.10% | 95.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.17% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.21% | 95.56% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.30% | 96.37% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.43% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.06% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73817461 |
| LOTUS | LTS0202469 |
| wikiData | Q105124275 |