Kanzakiflavone 2

Details

• Internal ID: 24e72704-66d3-45bd-ad3a-b6c557f6b644
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones
• IUPAC Name: 9-hydroxy-6-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
• SMILES (Canonical): C1OC2=C(O1)C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O
• SMILES (Isomeric): C1OC2=C(O1)C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O
• InChI: InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)11-5-10(18)14-12(22-11)6-13-16(15(14)19)21-7-20-13/h1-6,17,19H,7H2
• InChI Key: RNBICTMAHCPSHX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₀O₆
• Molecular Weight: 298.25 g/mol
• Exact Mass: 298.04773803 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• SCHEMBL739211
• RNBICTMAHCPSHX-UHFFFAOYSA-N
• LMPK12111168
• 5,4'-dihydroxy-6,7-methylenedioxyflavone
• 6,7-methylenedioxy-5,4'-dihydroxyflavone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9563	95.63%
Caco-2	-	0.5793	57.93%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8324	83.24%
OATP2B1 inhibitior	-	0.5731	57.31%
OATP1B1 inhibitior	+	0.9294	92.94%
OATP1B3 inhibitior	+	0.8995	89.95%
MATE1 inhibitior	+	0.6200	62.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7635	76.35%
P-glycoprotein inhibitior	+	0.6040	60.40%
P-glycoprotein substrate	-	0.9091	90.91%
CYP3A4 substrate	-	0.5052	50.52%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.8612	86.12%
CYP3A4 inhibition	+	0.6852	68.52%
CYP2C9 inhibition	+	0.7890	78.90%
CYP2C19 inhibition	-	0.5223	52.23%
CYP2D6 inhibition	-	0.6372	63.72%
CYP1A2 inhibition	+	0.5682	56.82%
CYP2C8 inhibition	+	0.6322	63.22%
CYP inhibitory promiscuity	+	0.6867	68.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5175	51.75%
Eye corrosion	-	0.9887	98.87%
Eye irritation	+	0.8096	80.96%
Skin irritation	-	0.6297	62.97%
Skin corrosion	-	0.9582	95.82%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8129	81.29%
Micronuclear	+	0.8474	84.74%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8589	85.89%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7662	76.62%
Acute Oral Toxicity (c)	III	0.3861	38.61%
Estrogen receptor binding	+	0.8846	88.46%
Androgen receptor binding	+	0.9309	93.09%
Thyroid receptor binding	+	0.5642	56.42%
Glucocorticoid receptor binding	+	0.8940	89.40%
Aromatase binding	+	0.8657	86.57%
PPAR gamma	+	0.9301	93.01%
Honey bee toxicity	-	0.7909	79.09%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9155	91.55%

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	99.06%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.99%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.77%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.06%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.55%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.07%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.62%	85.14%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.44%	83.57%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	90.05%	95.20%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.46%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.98%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.86%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.52%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	85.36%	94.73%
CHEMBL3194	P02766	Transthyretin	84.26%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.75%	95.78%

Plants that contains it

• Iris domestica

Cross-Links

• PubChem: 44258472
• LOTUS: LTS0152013
• wikiData: Q104399644