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[6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)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 d13f8f83-ab7c-4e89-9941-aa2e745f6560
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-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H36O16/c1-20-37(55-32(47)14-6-21-4-12-26(44)29(16-21)51-2)36(50)40(56-33(48)15-7-22-5-13-27(45)30(17-22)52-3)41(53-20)57-39-35(49)34-28(46)18-25(43)19-31(34)54-38(39)23-8-10-24(42)11-9-23/h4-20,36-37,40-46,50H,1-3H3
InChI Key LSKNLYAHNCVSEU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H36O16
Molecular Weight 784.70 g/mol
Exact Mass 784.20033506 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.74
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 11

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-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)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 + 0.8922 89.22%
Caco-2 - 0.8643 86.43%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5534 55.34%
OATP2B1 inhibitior + 0.5762 57.62%
OATP1B1 inhibitior + 0.8640 86.40%
OATP1B3 inhibitior + 0.8195 81.95%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8690 86.90%
P-glycoprotein inhibitior + 0.7956 79.56%
P-glycoprotein substrate + 0.5930 59.30%
CYP3A4 substrate + 0.6872 68.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8729 87.29%
CYP3A4 inhibition - 0.6562 65.62%
CYP2C9 inhibition - 0.8118 81.18%
CYP2C19 inhibition - 0.8578 85.78%
CYP2D6 inhibition - 0.8978 89.78%
CYP1A2 inhibition - 0.8864 88.64%
CYP2C8 inhibition + 0.9168 91.68%
CYP inhibitory promiscuity + 0.5365 53.65%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.6096 60.96%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.7450 74.50%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.6202 62.02%
Human Ether-a-go-go-Related Gene inhibition + 0.7145 71.45%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9087 90.87%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9385 93.85%
Acute Oral Toxicity (c) II 0.4441 44.41%
Estrogen receptor binding + 0.7856 78.56%
Androgen receptor binding + 0.7841 78.41%
Thyroid receptor binding + 0.5970 59.70%
Glucocorticoid receptor binding + 0.7284 72.84%
Aromatase binding - 0.5113 51.13%
PPAR gamma + 0.6523 65.23%
Honey bee toxicity - 0.7345 73.45%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9724 97.24%

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 99.60% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.14% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.26% 86.33%
CHEMBL3194 P02766 Transthyretin 97.28% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 97.25% 95.64%
CHEMBL1951 P21397 Monoamine oxidase A 94.77% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.69% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.28% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.11% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.93% 99.17%
CHEMBL2581 P07339 Cathepsin D 90.96% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.97% 95.50%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 87.43% 80.78%
CHEMBL4208 P20618 Proteasome component C5 86.64% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.18% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.58% 95.78%
CHEMBL242 Q92731 Estrogen receptor beta 85.04% 98.35%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.03% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 84.93% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.89% 99.23%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 84.78% 97.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.50% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.24% 94.45%
CHEMBL4530 P00488 Coagulation factor XIII 83.02% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.47% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.36% 97.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.97% 85.14%

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 85344047
LOTUS LTS0012132
wikiData Q105373836