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Squarrosidine

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 d20082fd-7879-4307-975f-42aed8857794
Taxonomy Benzenoids > Phenols > Benzenediols > Catechols
IUPAC Name 3-[[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]methyl]-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]pyran-2-one
SMILES (Canonical) C1=CC(=CC=C1C=CC2=CC(=C(C(=O)O2)CC3=C(C=C(OC3=O)C=CC4=CC(=C(C=C4)O)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1/C=C/C2=CC(=C(C(=O)O2)CC3=C(C=C(OC3=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O
InChI InChI=1S/C27H20O9/c28-17-6-1-15(2-7-17)3-8-18-12-23(30)20(26(33)35-18)14-21-24(31)13-19(36-27(21)34)9-4-16-5-10-22(29)25(32)11-16/h1-13,28-32H,14H2/b8-3+,9-4+
InChI Key JHIQFXAUIGSZJC-BQYBEJQRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H20O9
Molecular Weight 488.40 g/mol
Exact Mass 488.11073221 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 3.80

Synonyms

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3-[[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]methyl]-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]pyran-2-one
3-((6-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-4-hydroxy-2-oxopyran-3-yl)methyl)-4-hydroxy-6-((E)-2-(4-hydroxyphenyl)ethenyl)pyran-2-one
RefChem:185170
CHEBI:200091

2D Structure

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2D Structure of Squarrosidine

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.30% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.99% 91.49%
CHEMBL3194 P02766 Transthyretin 96.54% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.41% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.76% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 90.95% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.36% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.04% 99.15%
CHEMBL2581 P07339 Cathepsin D 87.54% 98.95%
CHEMBL242 Q92731 Estrogen receptor beta 85.69% 98.35%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.23% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.54% 99.17%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.45% 91.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.12% 90.71%

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 54683772
LOTUS LTS0083751
wikiData Q75069169