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[(2S,3S,4S,5R,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4R,5R,6S)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (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 e1947181-7a22-4197-96fc-ebac6c4134ad
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [(2S,3S,4S,5R,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4R,5R,6S)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H52O23/c52-18-34-40(63)42(65)44(67)50(70-34)74-48-39(37-30(60)14-23(54)15-32(37)68-46(48)22-8-10-26(56)29(59)13-22)38-31(61)17-27(57)24-16-33(45(73-47(24)38)21-7-9-25(55)28(58)12-21)69-51-49(43(66)41(64)35(19-53)71-51)72-36(62)11-6-20-4-2-1-3-5-20/h1-15,17,33-35,39-46,48-61,63-67H,16,18-19H2/b11-6+/t33-,34+,35+,39+,40+,41+,42-,43+,44+,45-,46+,48+,49+,50-,51+/m1/s1
InChI Key AEOWOANMUIQUTM-RXXWRWFHSA-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 1.80
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 [(2S,3S,4S,5R,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4R,5R,6S)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (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 - 0.8774 87.74%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.5471 54.71%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.8535 85.35%
OATP1B3 inhibitior + 0.9614 96.14%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8830 88.30%
P-glycoprotein inhibitior + 0.7175 71.75%
P-glycoprotein substrate - 0.5175 51.75%
CYP3A4 substrate + 0.7011 70.11%
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 + 0.8379 83.79%
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 - 0.9006 90.06%
Skin irritation - 0.8176 81.76%
Skin corrosion - 0.9637 96.37%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8589 85.89%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8700 87.00%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8810 88.10%
Acute Oral Toxicity (c) IV 0.4030 40.30%
Estrogen receptor binding + 0.7811 78.11%
Androgen receptor binding + 0.7185 71.85%
Thyroid receptor binding + 0.5486 54.86%
Glucocorticoid receptor binding - 0.4812 48.12%
Aromatase binding - 0.4914 49.14%
PPAR gamma + 0.7377 73.77%
Honey bee toxicity - 0.6360 63.60%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5345 53.45%
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 99.84% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 96.94% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.18% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.89% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.97% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.63% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.25% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.43% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 91.92% 91.49%
CHEMBL3194 P02766 Transthyretin 91.59% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.41% 99.17%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 91.20% 96.37%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.00% 89.67%
CHEMBL3401 O75469 Pregnane X receptor 87.20% 94.73%
CHEMBL2581 P07339 Cathepsin D 87.13% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.49% 94.62%
CHEMBL4208 P20618 Proteasome component C5 85.63% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.38% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.60% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.79% 97.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.42% 97.36%
CHEMBL233 P35372 Mu opioid receptor 80.09% 97.93%

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 163187474
LOTUS LTS0029494
wikiData Q104910301