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[5-[[6-[4-(1,2-Dihydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate

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 d261e1ed-a324-487f-a17f-7862c7fcc517
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [5-[[6-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H38O16/c1-38-17-6-5-15(9-19(17)39-2)26(36)42-12-29(37)13-43-28(25(29)35)41-11-21-22(32)23(33)24(34)27(45-21)44-18-7-4-14(16(31)10-30)8-20(18)40-3/h4-9,16,21-25,27-28,30-35,37H,10-13H2,1-3H3
InChI Key IVHKKBDDNUGYCJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O16
Molecular Weight 642.60 g/mol
Exact Mass 642.21598512 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -1.75
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[[6-[4-(1,2-Dihydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6267 62.67%
Caco-2 - 0.8759 87.59%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6979 69.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8859 88.59%
OATP1B3 inhibitior + 0.9468 94.68%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5577 55.77%
P-glycoprotein inhibitior + 0.6288 62.88%
P-glycoprotein substrate + 0.5942 59.42%
CYP3A4 substrate + 0.6603 66.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8496 84.96%
CYP3A4 inhibition - 0.8873 88.73%
CYP2C9 inhibition - 0.8941 89.41%
CYP2C19 inhibition - 0.8797 87.97%
CYP2D6 inhibition - 0.9255 92.55%
CYP1A2 inhibition - 0.8699 86.99%
CYP2C8 inhibition + 0.7001 70.01%
CYP inhibitory promiscuity - 0.8341 83.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6298 62.98%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9227 92.27%
Skin irritation - 0.8388 83.88%
Skin corrosion - 0.9565 95.65%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7489 74.89%
Micronuclear - 0.5626 56.26%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8569 85.69%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.9294 92.94%
Acute Oral Toxicity (c) III 0.6492 64.92%
Estrogen receptor binding + 0.8243 82.43%
Androgen receptor binding + 0.5194 51.94%
Thyroid receptor binding + 0.5139 51.39%
Glucocorticoid receptor binding + 0.7037 70.37%
Aromatase binding + 0.6522 65.22%
PPAR gamma + 0.7068 70.68%
Honey bee toxicity - 0.7863 78.63%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7552 75.52%
Fish aquatic toxicity + 0.7407 74.07%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.27% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.83% 91.11%
CHEMBL4208 P20618 Proteasome component C5 92.70% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.66% 96.00%
CHEMBL2535 P11166 Glucose transporter 90.81% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.60% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.90% 99.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.47% 89.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.06% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.98% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.95% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.15% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.42% 96.90%
CHEMBL2581 P07339 Cathepsin D 84.86% 98.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.74% 94.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.74% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.26% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.24% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.92% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.21% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.81% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.66% 90.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.28% 98.75%
CHEMBL5028 O14672 ADAM10 80.19% 97.50%

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 73804537
LOTUS LTS0012494
wikiData Q105121050