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[(3S,4R,5R)-3,4-dihydroxy-5-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4,5-trimethoxybenzoate

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 e53927f3-c199-47ca-a059-bd5e0638e718
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(3S,4R,5R)-3,4-dihydroxy-5-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4,5-trimethoxybenzoate
SMILES (Canonical) COC1=CC(=CC(=C1OC)OC)C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O)O
SMILES (Isomeric) COC1=CC(=CC(=C1OC)OC)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)OCCC4=CC=C(C=C4)O)O)O)O)O
InChI InChI=1S/C29H38O15/c1-37-18-10-16(11-19(38-2)24(18)39-3)26(35)42-13-29(36)14-43-28(25(29)34)41-12-20-21(31)22(32)23(33)27(44-20)40-9-8-15-4-6-17(30)7-5-15/h4-7,10-11,20-23,25,27-28,30-34,36H,8-9,12-14H2,1-3H3/t20-,21-,22+,23+,25-,27-,28+,29+/m0/s1
InChI Key ZDILHVILYPKFME-JVVYIYDISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H38O15
Molecular Weight 626.60 g/mol
Exact Mass 626.22107050 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.89
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4R,5R)-3,4-dihydroxy-5-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4,5-trimethoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5703 57.03%
Caco-2 - 0.8708 87.08%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8090 80.90%
OATP2B1 inhibitior - 0.8625 86.25%
OATP1B1 inhibitior + 0.8489 84.89%
OATP1B3 inhibitior + 0.9309 93.09%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.5513 55.13%
P-glycoprotein inhibitior + 0.6564 65.64%
P-glycoprotein substrate + 0.5741 57.41%
CYP3A4 substrate + 0.6912 69.12%
CYP2C9 substrate - 0.8084 80.84%
CYP2D6 substrate - 0.8330 83.30%
CYP3A4 inhibition - 0.9264 92.64%
CYP2C9 inhibition - 0.8193 81.93%
CYP2C19 inhibition - 0.8353 83.53%
CYP2D6 inhibition - 0.9195 91.95%
CYP1A2 inhibition - 0.8471 84.71%
CYP2C8 inhibition + 0.8816 88.16%
CYP inhibitory promiscuity - 0.8680 86.80%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6088 60.88%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.8282 82.82%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5481 54.81%
Micronuclear - 0.6726 67.26%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8759 87.59%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9189 91.89%
Acute Oral Toxicity (c) III 0.5872 58.72%
Estrogen receptor binding + 0.8237 82.37%
Androgen receptor binding + 0.6315 63.15%
Thyroid receptor binding + 0.5608 56.08%
Glucocorticoid receptor binding + 0.6886 68.86%
Aromatase binding + 0.6239 62.39%
PPAR gamma + 0.6570 65.70%
Honey bee toxicity - 0.7581 75.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6298 62.98%
Fish aquatic toxicity + 0.7671 76.71%

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 97.83% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.69% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.56% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.72% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.48% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.21% 99.17%
CHEMBL2535 P11166 Glucose transporter 91.36% 98.75%
CHEMBL4302 P08183 P-glycoprotein 1 90.49% 92.98%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.45% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.11% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.03% 96.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.55% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.27% 97.09%
CHEMBL4208 P20618 Proteasome component C5 85.80% 90.00%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 83.86% 96.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.54% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.96% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.80% 92.62%
CHEMBL2581 P07339 Cathepsin D 82.58% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.68% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.15% 96.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.29% 85.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.24% 96.90%

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 162916969
LOTUS LTS0001293
wikiData Q105372244