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[2-[5-Benzoyloxy-6-(benzoyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 6-benzoyloxy-1,2-dihydroxy-5-oxocyclohex-3-ene-1-carboxylate

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 d09f9bed-090a-45b9-8c42-1480179b2eb9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [2-[5-benzoyloxy-6-(benzoyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 6-benzoyloxy-1,2-dihydroxy-5-oxocyclohex-3-ene-1-carboxylate
SMILES (Canonical) C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)O)COC(=O)C4(C(C=CC(=O)C4OC(=O)C5=CC=CC=C5)O)O)O)O)OC(=O)C6=CC=CC=C6
SMILES (Isomeric) C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)O)COC(=O)C4(C(C=CC(=O)C4OC(=O)C5=CC=CC=C5)O)O)O)O)OC(=O)C6=CC=CC=C6
InChI InChI=1S/C41H36O16/c42-27-16-18-29(26(20-27)21-53-40(50)41(51)31(44)19-17-28(43)35(41)57-38(49)25-14-8-3-9-15-25)54-39-33(46)32(45)34(56-37(48)24-12-6-2-7-13-24)30(55-39)22-52-36(47)23-10-4-1-5-11-23/h1-20,30-35,39,42,44-46,51H,21-22H2
InChI Key ZHVRIJXGENVMQB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H36O16
Molecular Weight 784.70 g/mol
Exact Mass 784.20033506 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.80
H-Bond Acceptor 16
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[5-Benzoyloxy-6-(benzoyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 6-benzoyloxy-1,2-dihydroxy-5-oxocyclohex-3-ene-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8910 89.10%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8232 82.32%
OATP2B1 inhibitior - 0.7110 71.10%
OATP1B1 inhibitior + 0.8245 82.45%
OATP1B3 inhibitior + 0.9327 93.27%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7952 79.52%
P-glycoprotein inhibitior + 0.7650 76.50%
P-glycoprotein substrate - 0.5800 58.00%
CYP3A4 substrate + 0.6939 69.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8786 87.86%
CYP3A4 inhibition - 0.8847 88.47%
CYP2C9 inhibition - 0.5576 55.76%
CYP2C19 inhibition - 0.6037 60.37%
CYP2D6 inhibition - 0.8847 88.47%
CYP1A2 inhibition - 0.8593 85.93%
CYP2C8 inhibition + 0.7310 73.10%
CYP inhibitory promiscuity - 0.7124 71.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5866 58.66%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.8540 85.40%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3900 39.00%
Micronuclear + 0.5907 59.07%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.7560 75.60%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.5859 58.59%
Acute Oral Toxicity (c) III 0.6988 69.88%
Estrogen receptor binding + 0.7917 79.17%
Androgen receptor binding + 0.6949 69.49%
Thyroid receptor binding + 0.5561 55.61%
Glucocorticoid receptor binding + 0.6067 60.67%
Aromatase binding - 0.4833 48.33%
PPAR gamma + 0.7264 72.64%
Honey bee toxicity - 0.7018 70.18%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6049 60.49%
Fish aquatic toxicity + 0.9611 96.11%

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 97.06% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.35% 91.49%
CHEMBL2581 P07339 Cathepsin D 95.10% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.87% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.04% 83.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.53% 96.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 90.33% 94.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.94% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.55% 99.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.77% 85.31%
CHEMBL3891 P07384 Calpain 1 87.42% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.26% 94.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.77% 94.62%
CHEMBL4208 P20618 Proteasome component C5 86.15% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.78% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.53% 95.56%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 82.73% 97.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.98% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.42% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.39% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 80.42% 94.73%

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.
There are no matching plants.

Cross-Links

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PubChem 162886685
LOTUS LTS0156375
wikiData Q105376041