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[(2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-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 f29b7a0c-4041-4c47-ade7-9dac357b1566
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides
IUPAC Name [(2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H30O16/c1-43-19-9-13(3-6-16(19)34)4-8-22(37)45-12-21-24(38)27(41)28(42)32(47-21)48-31-26(40)23-20(11-18(36)30(44-2)25(23)39)46-29(31)14-5-7-15(33)17(35)10-14/h3-11,21,24,27-28,32-36,38-39,41-42H,12H2,1-2H3/b8-4+/t21-,24+,27-,28-,32-/m0/s1
InChI Key ZULMKQMCPUKDTD-LIONDPIRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H30O16
Molecular Weight 670.60 g/mol
Exact Mass 670.15338487 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.45
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-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 + 0.5497 54.97%
Caco-2 - 0.8821 88.21%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5992 59.92%
OATP2B1 inhibitior - 0.5683 56.83%
OATP1B1 inhibitior + 0.8904 89.04%
OATP1B3 inhibitior + 0.9722 97.22%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5526 55.26%
P-glycoprotein inhibitior + 0.7015 70.15%
P-glycoprotein substrate - 0.5550 55.50%
CYP3A4 substrate + 0.6801 68.01%
CYP2C9 substrate - 0.8156 81.56%
CYP2D6 substrate - 0.8653 86.53%
CYP3A4 inhibition - 0.8455 84.55%
CYP2C9 inhibition - 0.8273 82.73%
CYP2C19 inhibition - 0.8803 88.03%
CYP2D6 inhibition - 0.9211 92.11%
CYP1A2 inhibition - 0.9283 92.83%
CYP2C8 inhibition + 0.8905 89.05%
CYP inhibitory promiscuity - 0.7127 71.27%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6664 66.64%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9123 91.23%
Skin irritation - 0.8297 82.97%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.5728 57.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7038 70.38%
Micronuclear + 0.7392 73.92%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.9104 91.04%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9866 98.66%
Acute Oral Toxicity (c) III 0.5896 58.96%
Estrogen receptor binding + 0.7765 77.65%
Androgen receptor binding + 0.7605 76.05%
Thyroid receptor binding + 0.5466 54.66%
Glucocorticoid receptor binding + 0.7231 72.31%
Aromatase binding + 0.5485 54.85%
PPAR gamma + 0.6691 66.91%
Honey bee toxicity - 0.7274 72.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9512 95.12%

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 99.80% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.64% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.30% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.70% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.12% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.29% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.87% 91.49%
CHEMBL3194 P02766 Transthyretin 93.65% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.60% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.24% 99.17%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.50% 80.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.85% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.65% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.61% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.05% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.06% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 86.38% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.98% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.82% 90.71%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 82.74% 98.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.29% 94.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.09% 89.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.06% 97.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163067409
LOTUS LTS0106600
wikiData Q105383782