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[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-6-[(2S,3S,4R,5R)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] benzoate

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 1367d5a4-06e9-423f-a0cf-881587ed4565
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-6-[(2S,3S,4R,5R)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H46O21/c1-18(40)50-15-24-26(43)28(45)29(46)36(53-24)56-32-30(47)31(55-34(48)21-10-6-4-7-11-21)25(16-51-19(2)41)54-37(32)59-38(17-52-20(3)42)33(27(44)23(14-39)58-38)57-35(49)22-12-8-5-9-13-22/h4-13,23-33,36-37,39,43-47H,14-17H2,1-3H3/t23-,24-,25-,26-,27-,28+,29-,30+,31-,32-,33+,36+,37-,38+/m1/s1
InChI Key PUWLRRADCSQSRF-WQTBDPKUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H46O21
Molecular Weight 838.80 g/mol
Exact Mass 838.25315847 g/mol
Topological Polar Surface Area (TPSA) 299.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -2.13
H-Bond Acceptor 21
H-Bond Donor 6
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,6R)-2-(acetyloxymethyl)-6-[(2S,3S,4R,5R)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8704 87.04%
Caco-2 - 0.8740 87.40%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8117 81.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8295 82.95%
OATP1B3 inhibitior + 0.9270 92.70%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8820 88.20%
P-glycoprotein inhibitior + 0.7120 71.20%
P-glycoprotein substrate - 0.7147 71.47%
CYP3A4 substrate + 0.6484 64.84%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8833 88.33%
CYP3A4 inhibition - 0.9095 90.95%
CYP2C9 inhibition - 0.9101 91.01%
CYP2C19 inhibition - 0.9238 92.38%
CYP2D6 inhibition - 0.9471 94.71%
CYP1A2 inhibition - 0.9233 92.33%
CYP2C8 inhibition + 0.6823 68.23%
CYP inhibitory promiscuity - 0.8814 88.14%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7100 71.00%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9133 91.33%
Skin irritation - 0.8591 85.91%
Skin corrosion - 0.9654 96.54%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7744 77.44%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.7910 79.10%
skin sensitisation - 0.9138 91.38%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.6086 60.86%
Acute Oral Toxicity (c) III 0.5905 59.05%
Estrogen receptor binding + 0.8380 83.80%
Androgen receptor binding + 0.6462 64.62%
Thyroid receptor binding + 0.5225 52.25%
Glucocorticoid receptor binding + 0.6534 65.34%
Aromatase binding + 0.5641 56.41%
PPAR gamma + 0.7486 74.86%
Honey bee toxicity - 0.7105 71.05%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5855 58.55%
Fish aquatic toxicity + 0.9213 92.13%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.30% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.48% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.13% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.98% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.44% 83.00%
CHEMBL3401 O75469 Pregnane X receptor 90.69% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.72% 85.14%
CHEMBL5028 O14672 ADAM10 88.98% 97.50%
CHEMBL1951 P21397 Monoamine oxidase A 87.97% 91.49%
CHEMBL221 P23219 Cyclooxygenase-1 86.46% 90.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.21% 94.62%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.11% 81.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.63% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.84% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 82.00% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.13% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.84% 99.23%
CHEMBL4208 P20618 Proteasome component C5 80.31% 90.00%

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 102089659
LOTUS LTS0206149
wikiData Q105215323