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Isochesnatin

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 b3199d7e-80c4-4194-b823-9a66854bd40b
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[5-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical) C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O
SMILES (Isomeric) C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O
InChI InChI=1S/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)9-3-11(29)17(33)15(4-9)43-23-10(25(39)40)5-12(30)18(34)21(23)37/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)
InChI Key FQQGWAGNNCHGAN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H26O18
Molecular Weight 638.50 g/mol
Exact Mass 638.11191398 g/mol
Topological Polar Surface Area (TPSA) 314.00 Ų
XlogP -0.30

Synonyms

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CHEBI:184569
2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid
2-[5-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid

2D Structure

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2D Structure of Isochesnatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL3060 Q9Y345 Glycine transporter 2 97.25% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.61% 91.11%
CHEMBL3194 P02766 Transthyretin 95.50% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 92.73% 94.42%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.37% 94.00%
CHEMBL220 P22303 Acetylcholinesterase 91.12% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.41% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 88.39% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.06% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.38% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.18% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.48% 97.21%
CHEMBL1811 P34995 Prostanoid EP1 receptor 85.13% 95.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.44% 96.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.26% 83.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.72% 95.78%
CHEMBL3891 P07384 Calpain 1 81.43% 93.04%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.16% 83.57%

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.
Castanea mollissima

Cross-Links

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PubChem 14057203
LOTUS LTS0095516
wikiData Q104999786