6,7-Dihydroxy-3-isocyanochromen-2-one

Details

• Internal ID: 7d5b0253-408a-444b-b53c-f6e3c91bda2e
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 6,7-dihydroxycoumarins
• IUPAC Name: 6,7-dihydroxy-3-isocyanochromen-2-one
• SMILES (Canonical): [C-]#[N+]C1=CC2=CC(=C(C=C2OC1=O)O)O
• SMILES (Isomeric): [C-]#[N+]C1=CC2=CC(=C(C=C2OC1=O)O)O
• InChI: InChI=1S/C10H5NO4/c1-11-6-2-5-3-7(12)8(13)4-9(5)15-10(6)14/h2-4,12-13H
• InChI Key: PBXVYKHISUQHKY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₅NO₄
• Molecular Weight: 203.15 g/mol
• Exact Mass: 203.02185764 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 1.10

Synonyms

• 6,7-dihydroxy-3-isocyanochromen-2-one
• CHEBI:140649
• 6,7-dihydroxy-3-isocyano-2H-chromen-2-one
• 6,7-dihydroxy-3-isocyano-2H-1-benzopyran-2-one
• 957062-50-9
• RefChem:169588
• C22449

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	98.44%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.85%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.39%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.25%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	82.90%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.87%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.33%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.20%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.91%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.85%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 130034774
• LOTUS: LTS0237940
• wikiData: Q104194255