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[2-[5-Benzoyloxy-6-(benzoyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 1,2,6-trihydroxy-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 0a5747d0-4a02-4757-b0ab-2255205597b3
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 1,2,6-trihydroxy-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)C4O)O)O)O)O)OC(=O)C5=CC=CC=C5
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)C4O)O)O)O)O)OC(=O)C5=CC=CC=C5
InChI InChI=1S/C34H32O15/c35-21-11-13-23(20(15-21)16-46-33(43)34(44)25(37)14-12-22(36)29(34)40)47-32-27(39)26(38)28(49-31(42)19-9-5-2-6-10-19)24(48-32)17-45-30(41)18-7-3-1-4-8-18/h1-15,24-29,32,35,37-40,44H,16-17H2
InChI Key RXEAREBYFQWHMO-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-[5-Benzoyloxy-6-(benzoyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 1,2,6-trihydroxy-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 - 0.7167 71.67%
Caco-2 - 0.8933 89.33%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7047 70.47%
OATP2B1 inhibitior - 0.8442 84.42%
OATP1B1 inhibitior + 0.8265 82.65%
OATP1B3 inhibitior + 0.9092 90.92%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7116 71.16%
P-glycoprotein inhibitior + 0.7307 73.07%
P-glycoprotein substrate - 0.5593 55.93%
CYP3A4 substrate + 0.6907 69.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8786 87.86%
CYP3A4 inhibition - 0.8267 82.67%
CYP2C9 inhibition - 0.6453 64.53%
CYP2C19 inhibition - 0.7322 73.22%
CYP2D6 inhibition - 0.8951 89.51%
CYP1A2 inhibition - 0.8906 89.06%
CYP2C8 inhibition + 0.7464 74.64%
CYP inhibitory promiscuity - 0.6785 67.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6285 62.85%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8983 89.83%
Skin irritation - 0.8484 84.84%
Skin corrosion - 0.9424 94.24%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5306 53.06%
Micronuclear + 0.5807 58.07%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.7520 75.20%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.4537 45.37%
Acute Oral Toxicity (c) III 0.7224 72.24%
Estrogen receptor binding + 0.7858 78.58%
Androgen receptor binding + 0.7059 70.59%
Thyroid receptor binding + 0.5482 54.82%
Glucocorticoid receptor binding + 0.5826 58.26%
Aromatase binding - 0.4914 49.14%
PPAR gamma + 0.6938 69.38%
Honey bee toxicity - 0.7433 74.33%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5949 59.49%
Fish aquatic toxicity + 0.9507 95.07%

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
CHEMBL1951 P21397 Monoamine oxidase A 97.26% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.60% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.91% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.85% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.63% 83.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 90.52% 94.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.72% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.90% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.73% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.76% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.68% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.56% 95.56%
CHEMBL3891 P07384 Calpain 1 86.36% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.84% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.41% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.20% 91.07%
CHEMBL4208 P20618 Proteasome component C5 81.59% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.45% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.03% 96.95%
CHEMBL2535 P11166 Glucose transporter 80.86% 98.75%

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 72670382
LOTUS LTS0265520
wikiData Q105246958