2-(3,4-Dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
| Internal ID | 340de3be-3b8e-45c2-a2ca-21b4bf5f93be |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)41-17-6-11(28)5-16-19(17)14(31)7-15(40-16)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3 |
| InChI Key | VMSNOYODYWRTOP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O15 |
| Molecular Weight | 594.50 g/mol |
| Exact Mass | 594.15847025 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -1.39 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-(3,4-Dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/311dcb70-7f98-11ee-8aeb-993b586f8bd4.jpg "2D Structure of 2-(3,4-Dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5564 | 55.64% |
| Caco-2 | - | 0.9121 | 91.21% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7477 | 74.77% |
| OATP2B1 inhibitior | - | 0.5645 | 56.45% |
| OATP1B1 inhibitior | + | 0.8855 | 88.55% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6972 | 69.72% |
| P-glycoprotein inhibitior | - | 0.7484 | 74.84% |
| P-glycoprotein substrate | + | 0.5687 | 56.87% |
| CYP3A4 substrate | + | 0.5912 | 59.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8464 | 84.64% |
| CYP3A4 inhibition | - | 0.9249 | 92.49% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.8673 | 86.73% |
| CYP2C8 inhibition | + | 0.7515 | 75.15% |
| CYP inhibitory promiscuity | - | 0.6787 | 67.87% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6741 | 67.41% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9076 | 90.76% |
| Skin irritation | - | 0.8089 | 80.89% |
| Skin corrosion | - | 0.9595 | 95.95% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4106 | 41.06% |
| Micronuclear | + | 0.7192 | 71.92% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9325 | 93.25% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8403 | 84.03% |
| Acute Oral Toxicity (c) | III | 0.5971 | 59.71% |
| Estrogen receptor binding | + | 0.7724 | 77.24% |
| Androgen receptor binding | + | 0.5606 | 56.06% |
| Thyroid receptor binding | + | 0.5273 | 52.73% |
| Glucocorticoid receptor binding | + | 0.5947 | 59.47% |
| Aromatase binding | + | 0.6010 | 60.10% |
| PPAR gamma | + | 0.7426 | 74.26% |
| Honey bee toxicity | - | 0.7239 | 72.39% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6499 | 64.99% |
| Fish aquatic toxicity | + | 0.8993 | 89.93% |
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 | 99.53% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.39% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.35% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.08% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.02% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.68% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.50% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 92.10% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.55% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.68% | 86.92% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.72% | 97.36% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.53% | 95.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.73% | 95.56% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.37% | 80.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.90% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.43% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.57% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.69% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74977672 |
| LOTUS | LTS0111870 |
| wikiData | Q105289249 |