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[3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-[4-[(4-hydroxybenzoyl)oxymethyl]-2-methoxyphenoxy]oxan-2-yl]methoxy]oxolan-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 9bde115e-3d25-4c7c-bbd2-6a687958adcf
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-[4-[(4-hydroxybenzoyl)oxymethyl]-2-methoxyphenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate
SMILES (Canonical) COC1=C(C=C(C=C1)C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OC4=C(C=C(C=C4)COC(=O)C5=CC=C(C=C5)O)OC)O)O)O)O)OC
SMILES (Isomeric) COC1=C(C=C(C=C1)C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OC4=C(C=C(C=C4)COC(=O)C5=CC=C(C=C5)O)OC)O)O)O)O)OC
InChI InChI=1S/C35H40O17/c1-44-22-11-7-20(13-25(22)46-3)32(42)49-16-35(43)17-50-34(30(35)40)48-15-26-27(37)28(38)29(39)33(52-26)51-23-10-4-18(12-24(23)45-2)14-47-31(41)19-5-8-21(36)9-6-19/h4-13,26-30,33-34,36-40,43H,14-17H2,1-3H3
InChI Key YUFQOGRAQNFJCV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H40O17
Molecular Weight 732.70 g/mol
Exact Mass 732.22654980 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.28
H-Bond Acceptor 17
H-Bond Donor 6
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-[4-[(4-hydroxybenzoyl)oxymethyl]-2-methoxyphenoxy]oxan-2-yl]methoxy]oxolan-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 - 0.6424 64.24%
Caco-2 - 0.8746 87.46%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7000 70.00%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8699 86.99%
OATP1B3 inhibitior + 0.9271 92.71%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7257 72.57%
P-glycoprotein inhibitior + 0.7351 73.51%
P-glycoprotein substrate + 0.6398 63.98%
CYP3A4 substrate + 0.6897 68.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8462 84.62%
CYP3A4 inhibition - 0.9080 90.80%
CYP2C9 inhibition - 0.8621 86.21%
CYP2C19 inhibition - 0.8751 87.51%
CYP2D6 inhibition - 0.9349 93.49%
CYP1A2 inhibition - 0.8602 86.02%
CYP2C8 inhibition + 0.8772 87.72%
CYP inhibitory promiscuity - 0.8895 88.95%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9140 91.40%
Skin irritation - 0.8503 85.03%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4222 42.22%
Micronuclear - 0.5052 50.52%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8547 85.47%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8560 85.60%
Acute Oral Toxicity (c) III 0.6332 63.32%
Estrogen receptor binding + 0.8260 82.60%
Androgen receptor binding + 0.6555 65.55%
Thyroid receptor binding + 0.5402 54.02%
Glucocorticoid receptor binding + 0.7241 72.41%
Aromatase binding + 0.6190 61.90%
PPAR gamma + 0.7387 73.87%
Honey bee toxicity - 0.7602 76.02%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6166 61.66%
Fish aquatic toxicity + 0.8831 88.31%

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 97.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.05% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.37% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.24% 86.33%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 93.91% 96.69%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.27% 92.94%
CHEMBL2581 P07339 Cathepsin D 92.10% 98.95%
CHEMBL2535 P11166 Glucose transporter 91.89% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.66% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.36% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.19% 95.89%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.51% 89.44%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.35% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.01% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.00% 97.09%
CHEMBL4208 P20618 Proteasome component C5 87.89% 90.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.01% 85.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.21% 94.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 85.27% 85.49%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.98% 96.90%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.22% 85.31%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.94% 96.95%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 81.24% 99.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.99% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 80.57% 92.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.53% 89.67%

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 73803934
LOTUS LTS0273214
wikiData Q105362807