N-Demethylcapitavine

Details

• Internal ID: 9bd9b572-7a00-4723-bf93-7677802bee91
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones
• IUPAC Name: 5,7-dihydroxy-2-phenyl-6-piperidin-2-ylchromen-4-one
• InChI: InChI=1S/C20H19NO4/c22-14-11-17-19(20(24)18(14)13-8-4-5-9-21-13)15(23)10-16(25-17)12-6-2-1-3-7-12/h1-3,6-7,10-11,13,21-22,24H,4-5,8-9H2
• InChI Key: QNAISVUYZYHGLP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₉NO₄
• Molecular Weight: 337.40 g/mol
• Exact Mass: 337.13140809 g/mol
• Topological Polar Surface Area (TPSA): 78.80 Ų
• XlogP: 3.30

Synonyms

• CHEMBL4074936
• QNAISVUYZYHGLP-UHFFFAOYSA-N

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	99.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.62%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.98%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.59%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.64%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.63%	97.09%
CHEMBL1978	P11511	Cytochrome P450 19A1	89.22%	91.76%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.83%	93.99%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.09%	99.15%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.64%	83.00%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	86.77%	89.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.46%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.37%	93.03%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.26%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.15%	86.33%

Plants that contains it

• Terminalia macrophylla

Cross-Links

• PubChem: 56931263
• LOTUS: LTS0168732
• wikiData: Q105224295