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[6-[4-(5,7-Dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)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 867a959b-a079-4b8f-ab4c-1d1d0bf08736
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name [6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H28O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-27(37)28(38)29(39)30(43-24)42-21-7-4-15(9-18(21)33)22-12-20(35)26-19(34)10-17(32)11-23(26)41-22/h1-11,22,24,27-34,37-39H,12-13H2
InChI Key ZKZHZPLQYMNANM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H28O13
Molecular Weight 596.50 g/mol
Exact Mass 596.15299094 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.66
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[4-(5,7-Dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)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 - 0.9028 90.28%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.9571 95.71%
Subcellular localzation Mitochondria 0.5846 58.46%
OATP2B1 inhibitior - 0.8413 84.13%
OATP1B1 inhibitior + 0.9024 90.24%
OATP1B3 inhibitior + 0.9635 96.35%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7132 71.32%
P-glycoprotein inhibitior + 0.6248 62.48%
P-glycoprotein substrate - 0.6692 66.92%
CYP3A4 substrate + 0.6567 65.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8640 86.40%
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 + 0.7587 75.87%
CYP inhibitory promiscuity - 0.7755 77.55%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6770 67.70%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.8971 89.71%
Skin irritation - 0.8069 80.69%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6631 66.31%
Micronuclear + 0.7292 72.92%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7294 72.94%
Acute Oral Toxicity (c) III 0.4048 40.48%
Estrogen receptor binding + 0.7885 78.85%
Androgen receptor binding + 0.6203 62.03%
Thyroid receptor binding + 0.5369 53.69%
Glucocorticoid receptor binding + 0.6020 60.20%
Aromatase binding - 0.4877 48.77%
PPAR gamma + 0.7603 76.03%
Honey bee toxicity - 0.7115 71.15%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6500 65.00%
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 98.99% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.92% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.09% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.70% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.60% 96.09%
CHEMBL3194 P02766 Transthyretin 96.41% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.78% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.43% 94.45%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 91.14% 95.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.46% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.88% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.74% 96.00%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 88.95% 97.03%
CHEMBL4208 P20618 Proteasome component C5 88.94% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.82% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.62% 86.92%
CHEMBL2581 P07339 Cathepsin D 87.86% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.09% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.96% 99.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.93% 89.67%
CHEMBL226 P30542 Adenosine A1 receptor 82.77% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.63% 90.71%
CHEMBL5255 O00206 Toll-like receptor 4 82.55% 92.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.23% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.17% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.97% 91.71%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.70% 83.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.54% 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.
Malus domestica

Cross-Links

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PubChem 73802642
LOTUS LTS0006984
wikiData Q105378810