(2S)-7-hydroxy-8-[2-hydroxy-5-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
| Internal ID | ff8cee97-4274-4356-9dae-4fd9bb6b4d5f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (2S)-7-hydroxy-8-[2-hydroxy-5-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H22O10/c31-15-2-3-16-21(34)11-25(39-27(16)10-15)13-1-5-19(32)18(7-13)28-20(33)6-4-17-22(35)12-26(40-30(17)28)14-8-23(36)29(38)24(37)9-14/h1-10,25-26,31-33,36-38H,11-12H2/t25-,26-/m0/s1 |
| InChI Key | ABVQXBOSWJJSHC-UIOOFZCWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H22O10 |
| Molecular Weight | 542.50 g/mol |
| Exact Mass | 542.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2S)-7-hydroxy-8-[2-hydroxy-5-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/e8f1ad80-8652-11ee-a5e0-abf4a235900c.jpg "2D Structure of (2S)-7-hydroxy-8-[2-hydroxy-5-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8181 | 81.81% |
| Caco-2 | - | 0.9314 | 93.14% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6284 | 62.84% |
| OATP2B1 inhibitior | - | 0.5640 | 56.40% |
| OATP1B1 inhibitior | + | 0.8748 | 87.48% |
| OATP1B3 inhibitior | + | 0.9895 | 98.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8226 | 82.26% |
| P-glycoprotein inhibitior | + | 0.7774 | 77.74% |
| P-glycoprotein substrate | - | 0.7329 | 73.29% |
| CYP3A4 substrate | + | 0.5759 | 57.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6825 | 68.25% |
| CYP3A4 inhibition | + | 0.5418 | 54.18% |
| CYP2C9 inhibition | - | 0.5841 | 58.41% |
| CYP2C19 inhibition | - | 0.8744 | 87.44% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.5431 | 54.31% |
| CYP2C8 inhibition | + | 0.5458 | 54.58% |
| CYP inhibitory promiscuity | - | 0.8108 | 81.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6968 | 69.68% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.7552 | 75.52% |
| Skin irritation | - | 0.5799 | 57.99% |
| Skin corrosion | - | 0.9160 | 91.60% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7149 | 71.49% |
| Micronuclear | + | 0.8559 | 85.59% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8148 | 81.48% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7851 | 78.51% |
| Acute Oral Toxicity (c) | II | 0.5767 | 57.67% |
| Estrogen receptor binding | + | 0.8050 | 80.50% |
| Androgen receptor binding | + | 0.7787 | 77.87% |
| Thyroid receptor binding | + | 0.5416 | 54.16% |
| Glucocorticoid receptor binding | + | 0.6269 | 62.69% |
| Aromatase binding | - | 0.6144 | 61.44% |
| PPAR gamma | + | 0.6822 | 68.22% |
| Honey bee toxicity | - | 0.8174 | 81.74% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8511 | 85.11% |
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 | 99.42% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.53% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.75% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.19% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.09% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 91.45% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.46% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.11% | 98.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.87% | 98.95% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.68% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.84% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.15% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.74% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.91% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.56% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.81% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.52% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.73% | 86.33% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.42% | 91.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.78% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.77% | 94.45% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.36% | 85.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.23% | 99.35% |
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 | 162865988 |
| LOTUS | LTS0111427 |
| wikiData | Q104908895 |