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[2-[6-(Benzoyloxymethyl)-3,4,5-trihydroxyoxan-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 2dcb577b-43e6-4759-ab3e-a29755832307
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [2-[6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-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)O
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)O
InChI InChI=1S/C34H32O15/c35-21-11-13-23(47-32-28(40)27(39)26(38)24(48-32)17-45-30(41)18-7-3-1-4-8-18)20(15-21)16-46-33(43)34(44)25(37)14-12-22(36)29(34)49-31(42)19-9-5-2-6-10-19/h1-15,24-29,32,35,37-40,44H,16-17H2
InChI Key CODWRXAXJQXRBN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H32O15
Molecular Weight 680.60 g/mol
Exact Mass 680.17412031 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -0.06
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[6-(Benzoyloxymethyl)-3,4,5-trihydroxyoxan-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 - 0.7067 70.67%
Caco-2 - 0.9016 90.16%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6718 67.18%
OATP2B1 inhibitior - 0.7075 70.75%
OATP1B1 inhibitior + 0.8287 82.87%
OATP1B3 inhibitior + 0.9249 92.49%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6595 65.95%
P-glycoprotein inhibitior + 0.7374 73.74%
P-glycoprotein substrate - 0.6310 63.10%
CYP3A4 substrate + 0.6832 68.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8786 87.86%
CYP3A4 inhibition - 0.8898 88.98%
CYP2C9 inhibition - 0.7459 74.59%
CYP2C19 inhibition - 0.7846 78.46%
CYP2D6 inhibition - 0.9262 92.62%
CYP1A2 inhibition - 0.8988 89.88%
CYP2C8 inhibition + 0.7406 74.06%
CYP inhibitory promiscuity - 0.7960 79.60%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6266 62.66%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.8490 84.90%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4382 43.82%
Micronuclear + 0.5707 57.07%
Hepatotoxicity - 0.6484 64.84%
skin sensitisation - 0.7812 78.12%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.6308 63.08%
Acute Oral Toxicity (c) III 0.6814 68.14%
Estrogen receptor binding + 0.7849 78.49%
Androgen receptor binding + 0.6810 68.10%
Thyroid receptor binding + 0.5558 55.58%
Glucocorticoid receptor binding + 0.6100 61.00%
Aromatase binding - 0.4936 49.36%
PPAR gamma + 0.7127 71.27%
Honey bee toxicity - 0.7102 71.02%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6249 62.49%
Fish aquatic toxicity + 0.9542 95.42%

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 97.39% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.36% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.98% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 93.42% 94.23%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.18% 85.31%
CHEMBL1951 P21397 Monoamine oxidase A 93.07% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.68% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.53% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.06% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.68% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.26% 94.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.77% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.21% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.78% 95.89%
CHEMBL3891 P07384 Calpain 1 84.75% 93.04%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.65% 94.08%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 83.09% 97.53%
CHEMBL2535 P11166 Glucose transporter 83.06% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.95% 99.23%
CHEMBL4208 P20618 Proteasome component C5 81.53% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.23% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.45% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.22% 85.14%

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 162955416
LOTUS LTS0055932
wikiData Q104966766