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Isotorachrysone

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 d7705702-dc09-4109-b29f-06eeb80be166
Taxonomy Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name 1-(1,6-dihydroxy-8-methoxy-3-methylnaphthalen-2-yl)ethanone
SMILES (Canonical) CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC)O
SMILES (Isomeric) CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC)O
InChI InChI=1S/C14H14O4/c1-7-4-9-5-10(16)6-11(18-3)13(9)14(17)12(7)8(2)15/h4-6,16-17H,1-3H3
InChI Key XHEPMMCLXBHCRW-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C14H14O4
Molecular Weight 246.26 g/mol
Exact Mass 246.08920892 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 3.00

Synonyms

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CHEMBL453756
SCHEMBL16226209
1-(1,6-dihydroxy-8-methoxy-3-methylnaphthalen-2-yl)ethanone

2D Structure

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2D Structure of Isotorachrysone

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 95.26% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.61% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.41% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.68% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.28% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.25% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.73% 99.17%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.95% 94.42%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.71% 96.95%
CHEMBL4208 P20618 Proteasome component C5 83.25% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.74% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.26% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.94% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 81.94% 94.73%
CHEMBL2535 P11166 Glucose transporter 80.67% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.52% 99.15%

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.
There are no matching plants.

Cross-Links

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PubChem 10422011
LOTUS LTS0062111
wikiData Q104401522