(R)-3,4-Dihydro-4,6,8-trihydroxy-4,5-dimethyl-3-methyleneisochromen-1-one

Details

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Internal ID cc2033b5-ecd9-4356-9792-2d30f935c1bb
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
IUPAC Name (4R)-4,6,8-trihydroxy-4,5-dimethyl-3-methylideneisochromen-1-one
SMILES (Canonical) CC1=C2C(=C(C=C1O)O)C(=O)OC(=C)C2(C)O
SMILES (Isomeric) CC1=C2C(=C(C=C1O)O)C(=O)OC(=C)[C@]2(C)O
InChI InChI=1S/C12H12O5/c1-5-7(13)4-8(14)9-10(5)12(3,16)6(2)17-11(9)15/h4,13-14,16H,2H2,1,3H3/t12-/m0/s1
InChI Key RFLUVNUXLRYNNJ-LBPRGKRZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C12H12O5
Molecular Weight 236.22 g/mol
Exact Mass 236.06847348 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 1.60

Synonyms

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(R)-3,4-Dihydro-4,6,8-trihydroxy-4,5-dimethyl-3-methyleneisochromen-1-one
CHEMBL1765432
Q27136243

2D Structure

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2D Structure of (R)-3,4-Dihydro-4,6,8-trihydroxy-4,5-dimethyl-3-methyleneisochromen-1-one

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 97.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.09% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.84% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 91.09% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.55% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.31% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.10% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.07% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.68% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.23% 94.00%

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 52937581
LOTUS LTS0205302
wikiData Q27136243