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[6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl 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 45c7971c-e377-4c4f-9f5f-3a4ef7278828
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) C1=CC(=CC=C1C=CC(=O)OCOC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C=CC(=O)OCOC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
InChI InChI=1S/C30H26O14/c31-16-6-1-14(2-7-16)3-10-21(35)40-13-41-29-25(38)24(37)26(39)30(44-29)43-28-23(36)22-19(34)11-18(33)12-20(22)42-27(28)15-4-8-17(32)9-5-15/h1-12,24-26,29-34,37-39H,13H2
InChI Key UIOJPVZTRKXUSH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H26O14
Molecular Weight 610.50 g/mol
Exact Mass 610.13225550 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.66
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl 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 - 0.4605 46.05%
Caco-2 - 0.9102 91.02%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5574 55.74%
OATP2B1 inhibitior - 0.5560 55.60%
OATP1B1 inhibitior + 0.8827 88.27%
OATP1B3 inhibitior + 0.9507 95.07%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7204 72.04%
P-glycoprotein inhibitior + 0.6437 64.37%
P-glycoprotein substrate - 0.5751 57.51%
CYP3A4 substrate + 0.6662 66.62%
CYP2C9 substrate - 0.8087 80.87%
CYP2D6 substrate - 0.8684 86.84%
CYP3A4 inhibition + 0.5052 50.52%
CYP2C9 inhibition - 0.6025 60.25%
CYP2C19 inhibition - 0.7324 73.24%
CYP2D6 inhibition - 0.8633 86.33%
CYP1A2 inhibition - 0.8894 88.94%
CYP2C8 inhibition + 0.9227 92.27%
CYP inhibitory promiscuity + 0.5693 56.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6726 67.26%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8859 88.59%
Skin irritation - 0.7467 74.67%
Skin corrosion - 0.9442 94.42%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5334 53.34%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8471 84.71%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8034 80.34%
Acute Oral Toxicity (c) III 0.4311 43.11%
Estrogen receptor binding + 0.7714 77.14%
Androgen receptor binding + 0.8610 86.10%
Thyroid receptor binding + 0.5521 55.21%
Glucocorticoid receptor binding + 0.6860 68.60%
Aromatase binding + 0.5668 56.68%
PPAR gamma + 0.7255 72.55%
Honey bee toxicity - 0.7550 75.50%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9800 98.00%

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 99.18% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.45% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.58% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 97.16% 91.49%
CHEMBL3194 P02766 Transthyretin 96.49% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.78% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.07% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.46% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 89.96% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.84% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.67% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.44% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.49% 95.78%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.99% 91.71%
CHEMBL1929 P47989 Xanthine dehydrogenase 85.91% 96.12%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.04% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.99% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.66% 95.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.64% 85.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.93% 90.71%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.89% 88.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.86% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.67% 94.00%
CHEMBL242 Q92731 Estrogen receptor beta 80.53% 98.35%

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.
Fragaria × ananassa

Cross-Links

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PubChem 162878872
LOTUS LTS0026999
wikiData Q105273510