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[(2R,3S,4S,5R,6S)-6-[5-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)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 cf341d5f-13fa-4dcf-9f81-204ca6c6beb0
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid 3p-O-p-coumaroyl glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-6-[5-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)50)3-6-27(49)63-14-26-32(53)36(57)38(59)43(69-26)66-20-9-16(4-5-19(20)65-42-37(58)34(55)30(51)24(12-45)67-42)40-41(33(54)28-18(48)10-17(47)11-21(28)64-40)70-44-39(60)35(56)31(52)25(13-46)68-44/h3-11,24-26,30-32,34-39,42-48,50-53,55-60H,12-14H2,1-2H3/b6-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39-,42-,43-,44+/m1/s1
InChI Key HYKYULCYPDZJEV-NDQLXSDOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H50O26
Molecular Weight 994.80 g/mol
Exact Mass 994.25903170 g/mol
Topological Polar Surface Area (TPSA) 410.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -3.61
H-Bond Acceptor 26
H-Bond Donor 14
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6S)-6-[5-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)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 - 0.5340 53.40%
Caco-2 - 0.8697 86.97%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5166 51.66%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8509 85.09%
OATP1B3 inhibitior + 0.9824 98.24%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7646 76.46%
P-glycoprotein inhibitior + 0.7320 73.20%
P-glycoprotein substrate + 0.5749 57.49%
CYP3A4 substrate + 0.6867 68.67%
CYP2C9 substrate - 0.8144 81.44%
CYP2D6 substrate - 0.8660 86.60%
CYP3A4 inhibition - 0.9031 90.31%
CYP2C9 inhibition - 0.8732 87.32%
CYP2C19 inhibition - 0.8905 89.05%
CYP2D6 inhibition - 0.9452 94.52%
CYP1A2 inhibition - 0.9355 93.55%
CYP2C8 inhibition + 0.9106 91.06%
CYP inhibitory promiscuity - 0.7496 74.96%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6813 68.13%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.8436 84.36%
Skin corrosion - 0.9515 95.15%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7502 75.02%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.6601 66.01%
skin sensitisation - 0.8927 89.27%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9334 93.34%
Acute Oral Toxicity (c) III 0.6240 62.40%
Estrogen receptor binding + 0.7509 75.09%
Androgen receptor binding + 0.6520 65.20%
Thyroid receptor binding + 0.5694 56.94%
Glucocorticoid receptor binding + 0.6490 64.90%
Aromatase binding + 0.5743 57.43%
PPAR gamma + 0.7537 75.37%
Honey bee toxicity - 0.7204 72.04%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8986 89.86%

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 98.77% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.76% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.84% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.19% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.66% 96.00%
CHEMBL3194 P02766 Transthyretin 95.25% 90.71%
CHEMBL2581 P07339 Cathepsin D 94.12% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.49% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.77% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.32% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.73% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 91.30% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.11% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 90.87% 91.49%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.85% 95.64%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 88.29% 98.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.69% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 84.55% 94.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.86% 94.33%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.30% 95.78%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.45% 97.33%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.25% 95.53%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.06% 94.45%

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 101124187
LOTUS LTS0202009
wikiData Q105035364