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[(2R,3S,4S,5R,6R)-6-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-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 8bd42586-f7f4-46c5-8623-1bdf2c154468
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [(2R,3S,4S,5R,6R)-6-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H52O23/c52-18-34-40(62)42(64)45(67)51(71-34)74-49-39(37-30(59)14-23(53)15-32(37)69-47(49)22-8-10-26(55)29(58)13-22)38-31(60)17-27(56)24-16-33(46(73-48(24)38)21-7-9-25(54)28(57)12-21)70-50-44(66)43(65)41(63)35(72-50)19-68-36(61)11-6-20-4-2-1-3-5-20/h1-15,17,33-35,39-47,49-60,62-67H,16,18-19H2/b11-6+/t33-,34-,35-,39+,40-,41-,42+,43+,44-,45-,46-,47-,49+,50-,51+/m1/s1
InChI Key YFQFTWJCXMZRGA-IFQXULJGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H52O23
Molecular Weight 1032.90 g/mol
Exact Mass 1032.28993790 g/mol
Topological Polar Surface Area (TPSA) 385.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.91
H-Bond Acceptor 23
H-Bond Donor 15
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6R)-6-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-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 + 0.5475 54.75%
Caco-2 - 0.8759 87.59%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.5471 54.71%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.8509 85.09%
OATP1B3 inhibitior + 0.9614 96.14%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9184 91.84%
P-glycoprotein inhibitior + 0.7184 71.84%
P-glycoprotein substrate - 0.5336 53.36%
CYP3A4 substrate + 0.7004 70.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8535 85.35%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.9231 92.31%
CYP2C19 inhibition - 0.8718 87.18%
CYP2D6 inhibition - 0.9142 91.42%
CYP1A2 inhibition - 0.9182 91.82%
CYP2C8 inhibition + 0.8301 83.01%
CYP inhibitory promiscuity - 0.6434 64.34%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6780 67.80%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9000 90.00%
Skin irritation - 0.8176 81.76%
Skin corrosion - 0.9637 96.37%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8587 85.87%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.8591 85.91%
skin sensitisation - 0.8700 87.00%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8185 81.85%
Acute Oral Toxicity (c) IV 0.4030 40.30%
Estrogen receptor binding + 0.7992 79.92%
Androgen receptor binding + 0.7100 71.00%
Thyroid receptor binding + 0.5569 55.69%
Glucocorticoid receptor binding + 0.5782 57.82%
Aromatase binding + 0.5251 52.51%
PPAR gamma + 0.7278 72.78%
Honey bee toxicity - 0.6520 65.20%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5055 50.55%
Fish aquatic toxicity + 0.9058 90.58%

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%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.22% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 97.11% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.74% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.07% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.69% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.53% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.38% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 92.16% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.63% 99.17%
CHEMBL3194 P02766 Transthyretin 91.58% 90.71%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 90.36% 96.37%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.58% 89.67%
CHEMBL221 P23219 Cyclooxygenase-1 86.90% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 86.62% 94.73%
CHEMBL2581 P07339 Cathepsin D 85.86% 98.95%
CHEMBL233 P35372 Mu opioid receptor 85.44% 97.93%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.77% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.46% 99.23%
CHEMBL4208 P20618 Proteasome component C5 83.22% 90.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.64% 97.53%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.07% 97.33%

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.
Inga umbellifera

Cross-Links

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PubChem 21589948
LOTUS LTS0068011
wikiData Q105347739