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[5-[2-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-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 638c27e0-5baf-463b-8c74-a19725a32b63
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(CO3)(COC(=O)C4=CC(=C(C(=C4)OC)O)OC)O)O)OCCC5=CC(=C(C=C5)O)O)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(CO3)(COC(=O)C4=CC(=C(C(=C4)OC)O)OC)O)O)OCCC5=CC(=C(C=C5)O)O)CO)O)O)O)O
InChI InChI=1S/C34H46O20/c1-14-22(38)25(41)26(42)31(51-14)53-27-24(40)21(11-35)52-32(48-7-6-15-4-5-17(36)18(37)8-15)28(27)54-33-29(43)34(45,13-50-33)12-49-30(44)16-9-19(46-2)23(39)20(10-16)47-3/h4-5,8-10,14,21-22,24-29,31-33,35-43,45H,6-7,11-13H2,1-3H3
InChI Key CQFMTQVLSYLJHR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H46O20
Molecular Weight 774.70 g/mol
Exact Mass 774.25824385 g/mol
Topological Polar Surface Area (TPSA) 302.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -2.64
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[2-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6415 64.15%
Caco-2 - 0.8846 88.46%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7380 73.80%
OATP2B1 inhibitior - 0.8637 86.37%
OATP1B1 inhibitior + 0.8551 85.51%
OATP1B3 inhibitior + 0.9461 94.61%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.4653 46.53%
P-glycoprotein inhibitior + 0.6749 67.49%
P-glycoprotein substrate + 0.6455 64.55%
CYP3A4 substrate + 0.7051 70.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8491 84.91%
CYP3A4 inhibition - 0.8962 89.62%
CYP2C9 inhibition - 0.8107 81.07%
CYP2C19 inhibition - 0.8723 87.23%
CYP2D6 inhibition - 0.9217 92.17%
CYP1A2 inhibition - 0.8588 85.88%
CYP2C8 inhibition + 0.8040 80.40%
CYP inhibitory promiscuity - 0.8172 81.72%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6013 60.13%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9109 91.09%
Skin irritation - 0.8176 81.76%
Skin corrosion - 0.9459 94.59%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5154 51.54%
Micronuclear - 0.6367 63.67%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8725 87.25%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9427 94.27%
Acute Oral Toxicity (c) III 0.6723 67.23%
Estrogen receptor binding + 0.8145 81.45%
Androgen receptor binding + 0.5554 55.54%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6462 64.62%
Aromatase binding + 0.5948 59.48%
PPAR gamma + 0.7378 73.78%
Honey bee toxicity - 0.6993 69.93%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5433 54.33%
Fish aquatic toxicity - 0.5000 50.00%

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 99.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.46% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.28% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.04% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.36% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.37% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.71% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.92% 90.71%
CHEMBL4208 P20618 Proteasome component C5 88.32% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.75% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.52% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.20% 92.62%
CHEMBL2581 P07339 Cathepsin D 86.95% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.73% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.18% 96.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.99% 94.42%
CHEMBL3194 P02766 Transthyretin 83.94% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 83.86% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.15% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.84% 96.90%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.52% 95.17%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.58% 97.53%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.02% 86.92%

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.
Newbouldia laevis

Cross-Links

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PubChem 162938179
LOTUS LTS0153264
wikiData Q104967960