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[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-(6,7-dioxochromeno[4,3-b]chromen-4-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-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 0f353deb-975f-435b-b60b-a69111e176f9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-(6,7-dioxochromeno[4,3-b]chromen-4-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H48O23/c1-17-29(47)34(52)38(56)44(62-17)68-41-36(54)33(51)26(66-45(41)64-22-10-6-8-20-39(22)67-42(57)28-30(48)19-7-4-5-9-21(19)63-40(20)28)16-61-43-37(55)35(53)32(50)25(65-43)15-60-27(46)12-11-18-13-23(58-2)31(49)24(14-18)59-3/h4-14,17,25-26,29,32-38,41,43-45,47,49-56H,15-16H2,1-3H3/b12-11+/t17-,25+,26+,29-,32+,33+,34+,35-,36-,37+,38+,41+,43+,44-,45+/m0/s1
InChI Key BNCRBSWKJQGXFZ-WUAHXCOBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H48O23
Molecular Weight 956.80 g/mol
Exact Mass 956.25863777 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -1.11
H-Bond Acceptor 23
H-Bond Donor 9
Rotatable Bonds 13

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,3S,4S,5R,6S)-6-(6,7-dioxochromeno[4,3-b]chromen-4-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-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 - 0.5929 59.29%
Caco-2 - 0.8701 87.01%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.4727 47.27%
OATP2B1 inhibitior - 0.7184 71.84%
OATP1B1 inhibitior + 0.8383 83.83%
OATP1B3 inhibitior + 0.9616 96.16%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8694 86.94%
P-glycoprotein inhibitior + 0.7281 72.81%
P-glycoprotein substrate + 0.7509 75.09%
CYP3A4 substrate + 0.7195 71.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition - 0.9314 93.14%
CYP2C9 inhibition - 0.8899 88.99%
CYP2C19 inhibition - 0.8890 88.90%
CYP2D6 inhibition - 0.9179 91.79%
CYP1A2 inhibition - 0.9114 91.14%
CYP2C8 inhibition + 0.7971 79.71%
CYP inhibitory promiscuity - 0.8252 82.52%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6154 61.54%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.8480 84.80%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6455 64.55%
Micronuclear + 0.6233 62.33%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8689 86.89%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9592 95.92%
Acute Oral Toxicity (c) III 0.6541 65.41%
Estrogen receptor binding + 0.8021 80.21%
Androgen receptor binding + 0.6794 67.94%
Thyroid receptor binding + 0.5909 59.09%
Glucocorticoid receptor binding + 0.6756 67.56%
Aromatase binding + 0.6067 60.67%
PPAR gamma + 0.7622 76.22%
Honey bee toxicity - 0.6677 66.77%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9296 92.96%

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 99.90% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.34% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.91% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 98.03% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.99% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.25% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.88% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 91.03% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.71% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 90.57% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.24% 97.36%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.28% 97.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.27% 99.17%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 85.49% 80.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.25% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.67% 92.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.07% 95.83%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.88% 89.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.54% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.85% 95.50%
CHEMBL2535 P11166 Glucose transporter 80.68% 98.75%

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.
Polygala myrtifolia

Cross-Links

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PubChem 11051313
LOTUS LTS0206212
wikiData Q104938722