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[6-[2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 2f729614-6046-48b3-a636-034cc48bcf73
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C30H26O15/c31-14-4-1-12(7-16(14)33)2-6-23(36)42-11-22-26(38)28(40)29(41)30(45-22)44-21-10-20-24(27(39)25(21)37)18(35)9-19(43-20)13-3-5-15(32)17(34)8-13/h1-10,22,26,28-34,37-41H,11H2
InChI Key UGSXKTPGBJVRGO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H26O15
Molecular Weight 626.50 g/mol
Exact Mass 626.12717012 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.14
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 - 0.4689 46.89%
Caco-2 - 0.9064 90.64%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5846 58.46%
OATP2B1 inhibitior - 0.5595 55.95%
OATP1B1 inhibitior + 0.8653 86.53%
OATP1B3 inhibitior + 0.9635 96.35%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6081 60.81%
P-glycoprotein inhibitior + 0.6196 61.96%
P-glycoprotein substrate - 0.6442 64.42%
CYP3A4 substrate + 0.6453 64.53%
CYP2C9 substrate - 0.8118 81.18%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.8901 89.01%
CYP2C9 inhibition - 0.8448 84.48%
CYP2C19 inhibition - 0.8659 86.59%
CYP2D6 inhibition - 0.9392 93.92%
CYP1A2 inhibition - 0.9312 93.12%
CYP2C8 inhibition + 0.8379 83.79%
CYP inhibitory promiscuity - 0.7755 77.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6770 67.70%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.8887 88.87%
Skin irritation - 0.8069 80.69%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.5264 52.64%
Human Ether-a-go-go-Related Gene inhibition - 0.4667 46.67%
Micronuclear + 0.7292 72.92%
Hepatotoxicity - 0.8446 84.46%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9760 97.60%
Acute Oral Toxicity (c) III 0.4048 40.48%
Estrogen receptor binding + 0.7770 77.70%
Androgen receptor binding + 0.8072 80.72%
Thyroid receptor binding + 0.5616 56.16%
Glucocorticoid receptor binding + 0.6225 62.25%
Aromatase binding + 0.5757 57.57%
PPAR gamma + 0.7407 74.07%
Honey bee toxicity - 0.6681 66.81%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9677 96.77%

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 99.77% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.36% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.19% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.28% 86.33%
CHEMBL3194 P02766 Transthyretin 96.80% 90.71%
CHEMBL2581 P07339 Cathepsin D 94.53% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.47% 95.64%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.96% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.38% 99.17%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 89.55% 80.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.45% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.49% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.20% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.93% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.06% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.05% 95.78%
CHEMBL3401 O75469 Pregnane X receptor 86.20% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.00% 95.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.64% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.60% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.58% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.16% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.01% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.94% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.87% 96.21%

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.
Halophila ovalis subsp. ovalis
Veronica longifolia

Cross-Links

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PubChem 73802679
LOTUS LTS0045554
wikiData Q105272563