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[5-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 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 65a556b0-84c7-4326-b2dd-c6881f7d6235
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [5-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H38O18/c1-48-25-9-17(3-6-20(25)39)4-8-29(43)50-15-37(47)16-51-36(34(37)46)55-33-32(45)31(44)28(14-38)54-35(33)52-19-11-22(41)30-23(42)13-24(53-27(30)12-19)18-5-7-21(40)26(10-18)49-2/h3-13,28,31-36,38-41,44-47H,14-16H2,1-2H3
InChI Key RATKAOGGXJTNHL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H38O18
Molecular Weight 770.70 g/mol
Exact Mass 770.20581436 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.50
H-Bond Acceptor 18
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 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 + 0.7004 70.04%
Caco-2 - 0.8802 88.02%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5797 57.97%
OATP2B1 inhibitior - 0.7121 71.21%
OATP1B1 inhibitior + 0.8976 89.76%
OATP1B3 inhibitior + 0.9685 96.85%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.6987 69.87%
P-glycoprotein substrate + 0.6478 64.78%
CYP3A4 substrate + 0.7041 70.41%
CYP2C9 substrate - 0.8150 81.50%
CYP2D6 substrate - 0.8672 86.72%
CYP3A4 inhibition - 0.8009 80.09%
CYP2C9 inhibition - 0.8644 86.44%
CYP2C19 inhibition - 0.8596 85.96%
CYP2D6 inhibition - 0.9210 92.10%
CYP1A2 inhibition - 0.9189 91.89%
CYP2C8 inhibition + 0.8316 83.16%
CYP inhibitory promiscuity - 0.7816 78.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5380 53.80%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9096 90.96%
Skin irritation - 0.8125 81.25%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.5692 56.92%
Human Ether-a-go-go-Related Gene inhibition + 0.6466 64.66%
Micronuclear + 0.6733 67.33%
Hepatotoxicity - 0.7341 73.41%
skin sensitisation - 0.8337 83.37%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.9371 93.71%
Acute Oral Toxicity (c) III 0.5990 59.90%
Estrogen receptor binding + 0.8220 82.20%
Androgen receptor binding + 0.7356 73.56%
Thyroid receptor binding + 0.5410 54.10%
Glucocorticoid receptor binding + 0.6556 65.56%
Aromatase binding + 0.6568 65.68%
PPAR gamma + 0.7295 72.95%
Honey bee toxicity - 0.6513 65.13%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8920 89.20%

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 99.82% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.68% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.13% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.04% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 95.04% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.94% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.91% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.79% 95.56%
CHEMBL3194 P02766 Transthyretin 93.99% 90.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 93.06% 97.28%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.47% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.61% 96.09%
CHEMBL2581 P07339 Cathepsin D 88.61% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.45% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.37% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.15% 99.15%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.85% 92.94%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.71% 86.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.84% 94.33%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.37% 95.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.59% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.64% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.25% 99.17%
CHEMBL4208 P20618 Proteasome component C5 82.18% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.59% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.42% 91.19%

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.
Apium graveolens

Cross-Links

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PubChem 75033341
LOTUS LTS0156968
wikiData Q105232857