2-(2,3-Dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
| Internal ID | 92bafeab-3025-4860-b2f9-af29e83b08b5 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=C(C(=CC=C5)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=C(C(=CC=C5)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H30O16/c1-8-16(31)20(35)22(37)26(40-8)39-7-14-18(33)21(36)23(38)27(42-14)43-25-19(34)15-12(30)5-9(28)6-13(15)41-24(25)10-3-2-4-11(29)17(10)32/h2-6,8,14,16,18,20-23,26-33,35-38H,7H2,1H3 |
| InChI Key | ZMDOPLQSOGZPJN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O16 |
| Molecular Weight | 610.50 g/mol |
| Exact Mass | 610.15338487 g/mol |
| Topological Polar Surface Area (TPSA) | 266.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.69 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-(2,3-Dihydroxyphenyl)-5,7-dihydroxy-3-[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/2023/07/7fa1a930-24ae-11ee-80d4-293b529eb609.jpg "2D Structure of 2-(2,3-Dihydroxyphenyl)-5,7-dihydroxy-3-[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 | - | 0.9219 | 92.19% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7477 | 74.77% |
| OATP2B1 inhibitior | - | 0.5623 | 56.23% |
| OATP1B1 inhibitior | + | 0.8043 | 80.43% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4583 | 45.83% |
| P-glycoprotein inhibitior | - | 0.6230 | 62.30% |
| P-glycoprotein substrate | + | 0.6359 | 63.59% |
| CYP3A4 substrate | + | 0.6588 | 65.88% |
| CYP2C9 substrate | - | 0.7038 | 70.38% |
| CYP2D6 substrate | - | 0.8611 | 86.11% |
| 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 | + | 0.7844 | 78.44% |
| CYP inhibitory promiscuity | - | 0.6787 | 67.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6741 | 67.41% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9066 | 90.66% |
| Skin irritation | - | 0.8089 | 80.89% |
| Skin corrosion | - | 0.9595 | 95.95% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3659 | 36.59% |
| Micronuclear | + | 0.7192 | 71.92% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9325 | 93.25% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9061 | 90.61% |
| Acute Oral Toxicity (c) | III | 0.5971 | 59.71% |
| Estrogen receptor binding | + | 0.7935 | 79.35% |
| Androgen receptor binding | + | 0.5986 | 59.86% |
| Thyroid receptor binding | + | 0.5324 | 53.24% |
| Glucocorticoid receptor binding | + | 0.6262 | 62.62% |
| Aromatase binding | + | 0.6197 | 61.97% |
| PPAR gamma | + | 0.7372 | 73.72% |
| Honey bee toxicity | - | 0.7828 | 78.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5550 | 55.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.80% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.99% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.65% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.96% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.83% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.68% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.86% | 95.56% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.49% | 95.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.90% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.69% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.55% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 87.21% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.87% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.04% | 93.65% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.61% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.11% | 97.09% |
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