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[2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-3-yl] 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 b3538c91-a36e-410e-aacd-43c9fff282c9
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H34O15/c1-20-36(53-31(46)16-7-22-5-14-27(44)29(17-22)50-2)35(49)39(54-32(47)15-6-21-3-10-24(41)11-4-21)40(51-20)55-38-34(48)33-28(45)18-26(43)19-30(33)52-37(38)23-8-12-25(42)13-9-23/h3-20,35-36,39-45,49H,1-2H3
InChI Key HNMXYEVOIGDHSY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H34O15
Molecular Weight 754.70 g/mol
Exact Mass 754.18977037 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.73
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-3-yl] 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 + 0.8944 89.44%
Caco-2 - 0.8652 86.52%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5940 59.40%
OATP2B1 inhibitior - 0.5654 56.54%
OATP1B1 inhibitior + 0.8615 86.15%
OATP1B3 inhibitior + 0.8997 89.97%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8768 87.68%
P-glycoprotein inhibitior + 0.7971 79.71%
P-glycoprotein substrate + 0.6076 60.76%
CYP3A4 substrate + 0.6901 69.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8729 87.29%
CYP3A4 inhibition - 0.5355 53.55%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.6555 65.55%
CYP2D6 inhibition - 0.8525 85.25%
CYP1A2 inhibition - 0.8721 87.21%
CYP2C8 inhibition + 0.9178 91.78%
CYP inhibitory promiscuity + 0.6044 60.44%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.5149 51.49%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.8979 89.79%
Skin irritation - 0.7104 71.04%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.6302 63.02%
Human Ether-a-go-go-Related Gene inhibition + 0.6769 67.69%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8921 89.21%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.9391 93.91%
Acute Oral Toxicity (c) III 0.4545 45.45%
Estrogen receptor binding + 0.7728 77.28%
Androgen receptor binding + 0.7904 79.04%
Thyroid receptor binding + 0.5823 58.23%
Glucocorticoid receptor binding + 0.7297 72.97%
Aromatase binding - 0.5698 56.98%
PPAR gamma + 0.6496 64.96%
Honey bee toxicity - 0.7292 72.92%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9704 97.04%

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 99.53% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.14% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.32% 86.33%
CHEMBL3194 P02766 Transthyretin 97.52% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.94% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.69% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 93.57% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.06% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.28% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.93% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.02% 98.95%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 89.34% 80.78%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.97% 95.50%
CHEMBL242 Q92731 Estrogen receptor beta 87.19% 98.35%
CHEMBL4208 P20618 Proteasome component C5 86.64% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.01% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.58% 95.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.51% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.78% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.50% 95.89%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 84.37% 97.03%
CHEMBL3401 O75469 Pregnane X receptor 84.27% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.24% 94.45%
CHEMBL4530 P00488 Coagulation factor XIII 83.02% 96.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.77% 93.99%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.54% 97.31%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.36% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.87% 92.94%

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.
Eriobotrya japonica

Cross-Links

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PubChem 162981141
LOTUS LTS0108578
wikiData Q105030954