Citreoisocoumarin

Details

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Internal ID 26cd8aef-a23f-4fe7-928c-ecae4717e58a
Taxonomy Phenylpropanoids and polyketides > Isocoumarins and derivatives
IUPAC Name 6,8-dihydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]isochromen-1-one
SMILES (Canonical) CC(=O)CC(CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O
SMILES (Isomeric) CC(=O)C[C@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O
InChI InChI=1S/C14H14O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,9,16-18H,2,5H2,1H3/t9-/m1/s1
InChI Key OSPHTXUUCFLMQA-SECBINFHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C14H14O6
Molecular Weight 278.26 g/mol
Exact Mass 278.07903816 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 1.10

Synonyms

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CHEMBL3086840
CHEBI:177816
6,8-dihydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]isochromen-1-one
6,8-Dihydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-1H-isochromen-1-one

2D Structure

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2D Structure of Citreoisocoumarin

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 98.49% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.20% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.20% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.43% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.28% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 86.86% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.78% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.96% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.29% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.95% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.57% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.91% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.78% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.50% 94.00%
CHEMBL4208 P20618 Proteasome component C5 81.36% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.27% 95.56%

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 15071544
LOTUS LTS0072667
wikiData Q75064937