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[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3,5,6-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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 5716089d-ad05-489d-b5b0-25eddfaea80a
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3,5,6-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C31H28O16/c1-43-17-6-4-13(9-16(17)34)30-28(41)26(39)22-18(45-30)10-19(23(36)25(22)38)46-31-29(42)27(40)24(37)20(47-31)11-44-21(35)7-3-12-2-5-14(32)15(33)8-12/h2-10,20,24,27,29,31-34,36-38,40-42H,11H2,1H3/b7-3+/t20-,24-,27+,29-,31-/m1/s1
InChI Key VOLQPULSOMKKEF-JHCQQDQRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H28O16
Molecular Weight 656.50 g/mol
Exact Mass 656.13773480 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.15
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3,5,6-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5720 57.20%
Caco-2 - 0.9009 90.09%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5995 59.95%
OATP2B1 inhibitior + 0.5686 56.86%
OATP1B1 inhibitior + 0.8942 89.42%
OATP1B3 inhibitior + 0.9809 98.09%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6735 67.35%
P-glycoprotein inhibitior + 0.6234 62.34%
P-glycoprotein substrate + 0.5544 55.44%
CYP3A4 substrate + 0.6818 68.18%
CYP2C9 substrate - 0.8156 81.56%
CYP2D6 substrate - 0.8653 86.53%
CYP3A4 inhibition - 0.8925 89.25%
CYP2C9 inhibition - 0.8007 80.07%
CYP2C19 inhibition - 0.8490 84.90%
CYP2D6 inhibition - 0.9305 93.05%
CYP1A2 inhibition - 0.9125 91.25%
CYP2C8 inhibition + 0.9028 90.28%
CYP inhibitory promiscuity - 0.7321 73.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6214 62.14%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.8169 81.69%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis + 0.5636 56.36%
Human Ether-a-go-go-Related Gene inhibition - 0.3654 36.54%
Micronuclear + 0.7292 72.92%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9075 90.75%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9825 98.25%
Acute Oral Toxicity (c) III 0.5749 57.49%
Estrogen receptor binding + 0.8292 82.92%
Androgen receptor binding + 0.7358 73.58%
Thyroid receptor binding + 0.5703 57.03%
Glucocorticoid receptor binding + 0.6858 68.58%
Aromatase binding + 0.5890 58.90%
PPAR gamma + 0.6914 69.14%
Honey bee toxicity - 0.7064 70.64%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9399 93.99%

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 99.45% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.37% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.73% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.28% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.67% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.48% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.35% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.02% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.97% 96.00%
CHEMBL3194 P02766 Transthyretin 93.30% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.55% 95.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.71% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.01% 86.92%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.30% 95.50%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 88.20% 80.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.49% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.89% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.78% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.76% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 86.31% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.37% 95.78%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.90% 96.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102403045
LOTUS LTS0201429
wikiData Q105290253