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Lignicol

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 d36368b5-3740-4b8c-992e-060471a96191
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
IUPAC Name (3R,4S)-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES (Canonical) CC1C(C2=CC(=C(C(=C2C(=O)O1)O)OC)O)O
SMILES (Isomeric) C[C@@H]1[C@H](C2=CC(=C(C(=C2C(=O)O1)O)OC)O)O
InChI InChI=1S/C11H12O6/c1-4-8(13)5-3-6(12)10(16-2)9(14)7(5)11(15)17-4/h3-4,8,12-14H,1-2H3/t4-,8-/m1/s1
InChI Key ZLLQQKITWRWKTD-SPGJFGJESA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C11H12O6
Molecular Weight 240.21 g/mol
Exact Mass 240.06338810 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 0.90

Synonyms

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(3R,4S)-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one
CHEBI:189520
153765-43-6
AKOS040735713
NCGC00381377-01
(3R,4S)-4,6,8-Trihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one

2D Structure

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2D Structure of Lignicol

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 98.80% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.07% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.36% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.31% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.78% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.72% 99.15%
CHEMBL2581 P07339 Cathepsin D 87.56% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.25% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.09% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 83.40% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.10% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.85% 99.17%

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 25774975
LOTUS LTS0092171
wikiData Q77279835