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5-O-methylnectriafurone

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 3529c548-b473-43c4-9a55-d4f5633f02cb
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name 5-hydroxy-3-[(1S)-1-hydroxyethyl]-6,8-dimethoxybenzo[f][2]benzofuran-4,9-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H14O7/c1-6(17)16-10-7(5-23-16)13(18)11-8(21-2)4-9(22-3)14(19)12(11)15(10)20/h4-6,17,19H,1-3H3/t6-/m0/s1
InChI Key MZKMQTBWJGHUTB-LURJTMIESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C16H14O7
Molecular Weight 318.28 g/mol
Exact Mass 318.07395278 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 1.60

Synonyms

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5-hydroxy-3-((1S)-1-hydroxyethyl)-6,8-dimethoxybenzo(f)(2)benzofuran-4,9-dione
5-hydroxy-3-[(1S)-1-hydroxyethyl]-6,8-dimethoxybenzo[f][2]benzofuran-4,9-dione
RefChem:103317
CHEBI:216473
5-hydroxy-3-[(1S)-1-hydroxyethyl]-6,8-dimethoxybenzo[][2]benzouran-4,9-dione

2D Structure

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2D Structure of 5-O-methylnectriafurone

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
CHEMBL2581 P07339 Cathepsin D 97.37% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.53% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.74% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.46% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.57% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.87% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.03% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.53% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.30% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.18% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.99% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 84.82% 94.73%
CHEMBL1907 P15144 Aminopeptidase N 83.73% 93.31%
CHEMBL4208 P20618 Proteasome component C5 83.06% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.03% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.46% 96.38%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 81.16% 98.21%
CHEMBL2535 P11166 Glucose transporter 80.10% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.01% 96.00%

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 146684150
LOTUS LTS0021564
wikiData Q105175743