Table of Contents
| Details |
| Physical and Chemical Properties |
| Synonyms |
| 2D Structure |
| 3D Structure |
| ADMET Properties |
| Targets (proven and/or predicted) |
| Plants that contains it |
| Cross-Links |
Details
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| Internal ID | 7e8e8724-678f-446a-bcb2-ad13029f2bd3 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 5-hydroxy-2-[4-hydroxy-3-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one |
| SMILES (Canonical) | COC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O |
| InChI | InChI=1S/C34H42O23/c1-50-13-2-9(3-14(19(13)39)53-33-28(48)25(45)21(41)16(7-36)55-33)30-31(57-34-29(49)26(46)22(42)17(8-37)56-34)23(43)18-11(38)4-10(5-12(18)52-30)51-32-27(47)24(44)20(40)15(6-35)54-32/h2-5,15-17,20-22,24-29,32-42,44-49H,6-8H2,1H3 |
| InChI Key | POYUZVAGWZVXKD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
Physical and Chemical Properties
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| Molecular Formula | C34H42O23 |
| Molecular Weight | 818.70 g/mol |
| Exact Mass | 818.21168758 g/mol |
| Topological Polar Surface Area (TPSA) | 374.00 Ų |
| XlogP | -3.30 |
| Atomic LogP (AlogP) | -5.58 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 11 |
Synonyms
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There are no found synonyms.
2D Structure
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3D Structure
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ADMET Properties (via admetSAR 2)
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| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5457 | 54.57% |
| Caco-2 | - | 0.9037 | 90.37% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5961 | 59.61% |
| OATP2B1 inhibitior | - | 0.7164 | 71.64% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9786 | 97.86% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7770 | 77.70% |
| P-glycoprotein inhibitior | + | 0.6116 | 61.16% |
| P-glycoprotein substrate | - | 0.6124 | 61.24% |
| CYP3A4 substrate | + | 0.6230 | 62.30% |
| CYP2C9 substrate | - | 0.8485 | 84.85% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| CYP3A4 inhibition | - | 0.9437 | 94.37% |
| CYP2C9 inhibition | - | 0.9060 | 90.60% |
| CYP2C19 inhibition | - | 0.8926 | 89.26% |
| CYP2D6 inhibition | - | 0.9515 | 95.15% |
| CYP1A2 inhibition | - | 0.9150 | 91.50% |
| CYP2C8 inhibition | + | 0.7285 | 72.85% |
| CYP inhibitory promiscuity | - | 0.7142 | 71.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6642 | 66.42% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9049 | 90.49% |
| Skin irritation | - | 0.8320 | 83.20% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | + | 0.5536 | 55.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7567 | 75.67% |
| Micronuclear | + | 0.6533 | 65.33% |
| Hepatotoxicity | - | 0.7198 | 71.98% |
| skin sensitisation | - | 0.9324 | 93.24% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7643 | 76.43% |
| Acute Oral Toxicity (c) | III | 0.6678 | 66.78% |
| Estrogen receptor binding | + | 0.8325 | 83.25% |
| Androgen receptor binding | + | 0.5776 | 57.76% |
| Thyroid receptor binding | - | 0.5075 | 50.75% |
| Glucocorticoid receptor binding | - | 0.4833 | 48.33% |
| Aromatase binding | + | 0.5368 | 53.68% |
| PPAR gamma | + | 0.7237 | 72.37% |
| Honey bee toxicity | - | 0.7496 | 74.96% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6249 | 62.49% |
| Fish aquatic toxicity | + | 0.6698 | 66.98% |
Targets
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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 | 99.16% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.64% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.71% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.82% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.55% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.60% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.13% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.02% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.72% | 96.21% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.18% | 95.64% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.69% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.53% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.76% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.59% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.35% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.17% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.74% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.49% | 90.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.34% | 97.36% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.30% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.22% | 95.89% |
Plants that contains it
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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.
Medicago truncatula
Cross-Links
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| PubChem | 74978322 |
| LOTUS | LTS0049691 |
| wikiData | Q105212768 |
