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3-[[(2R,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

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 71019113-c405-4285-9b3e-c2698626b8b9
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[[(2R,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36)/t15-,16+,20+,21+,23-,24-,25-,26-,29+,30-/m0/s1
InChI Key ZLQYEKDHCDLAGO-WZEHJWSESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H32O20
Molecular Weight 712.60 g/mol
Exact Mass 712.14869341 g/mol
Topological Polar Surface Area (TPSA) 329.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -3.04
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[(2R,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5942 59.42%
Caco-2 - 0.9078 90.78%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4870 48.70%
OATP2B1 inhibitior - 0.7042 70.42%
OATP1B1 inhibitior + 0.9213 92.13%
OATP1B3 inhibitior + 0.9564 95.64%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8384 83.84%
P-glycoprotein inhibitior + 0.6491 64.91%
P-glycoprotein substrate - 0.6506 65.06%
CYP3A4 substrate + 0.6463 64.63%
CYP2C9 substrate + 0.5665 56.65%
CYP2D6 substrate - 0.8676 86.76%
CYP3A4 inhibition - 0.8956 89.56%
CYP2C9 inhibition - 0.9494 94.94%
CYP2C19 inhibition - 0.9125 91.25%
CYP2D6 inhibition - 0.9394 93.94%
CYP1A2 inhibition - 0.9125 91.25%
CYP2C8 inhibition + 0.8373 83.73%
CYP inhibitory promiscuity - 0.9322 93.22%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6842 68.42%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.8414 84.14%
Skin corrosion - 0.9602 96.02%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7284 72.84%
Micronuclear + 0.6359 63.59%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.9107 91.07%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8854 88.54%
Acute Oral Toxicity (c) III 0.4171 41.71%
Estrogen receptor binding + 0.7833 78.33%
Androgen receptor binding + 0.6227 62.27%
Thyroid receptor binding - 0.5381 53.81%
Glucocorticoid receptor binding - 0.5463 54.63%
Aromatase binding + 0.5303 53.03%
PPAR gamma + 0.6785 67.85%
Honey bee toxicity - 0.7614 76.14%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6650 66.50%
Fish aquatic toxicity + 0.8961 89.61%

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 99.65% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.07% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.86% 85.14%
CHEMBL220 P22303 Acetylcholinesterase 96.21% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.45% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.56% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.46% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 92.60% 91.49%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.26% 95.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.27% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.99% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.71% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.64% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 87.08% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.85% 86.92%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.09% 95.83%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.72% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.95% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.20% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.73% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.42% 91.19%
CHEMBL3194 P02766 Transthyretin 80.20% 90.71%

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.
Ranunculus fluitans

Cross-Links

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PubChem 163062129
LOTUS LTS0097408
wikiData Q105379105