Kakkatin

Details

• Internal ID: 855c3834-e6c4-4145-8166-0d272d373250
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones
• IUPAC Name: 6-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one
• InChI: InChI=1S/C16H12O5/c1-20-15-7-14-11(6-13(15)18)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
• InChI Key: UXQHNHMMYMGPAH-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₅
• Molecular Weight: 284.26 g/mol
• Exact Mass: 284.06847348 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• SCHEMBL11336575
• 7-methoxy-6,4'-dihydroxyisoflavone
• LMPK12050103

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	+	0.8154	81.54%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8113	81.13%
OATP2B1 inhibitior	+	0.5464	54.64%
OATP1B1 inhibitior	+	0.9437	94.37%
OATP1B3 inhibitior	+	0.9877	98.77%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7837	78.37%
P-glycoprotein inhibitior	-	0.6928	69.28%
P-glycoprotein substrate	-	0.8450	84.50%
CYP3A4 substrate	+	0.5571	55.71%
CYP2C9 substrate	-	0.8382	83.82%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	-	0.6447	64.47%
CYP2C9 inhibition	+	0.8876	88.76%
CYP2C19 inhibition	+	0.9315	93.15%
CYP2D6 inhibition	-	0.8064	80.64%
CYP1A2 inhibition	+	0.9264	92.64%
CYP2C8 inhibition	+	0.6622	66.22%
CYP inhibitory promiscuity	+	0.7815	78.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5580	55.80%
Eye corrosion	-	0.9749	97.49%
Eye irritation	+	0.7063	70.63%
Skin irritation	-	0.5737	57.37%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8416	84.16%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9457	94.57%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5243	52.43%
Acute Oral Toxicity (c)	III	0.7641	76.41%
Estrogen receptor binding	+	0.8491	84.91%
Androgen receptor binding	+	0.9147	91.47%
Thyroid receptor binding	+	0.5858	58.58%
Glucocorticoid receptor binding	+	0.7558	75.58%
Aromatase binding	+	0.8515	85.15%
PPAR gamma	+	0.7552	75.52%
Honey bee toxicity	-	0.8737	87.37%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5349	53.49%
Fish aquatic toxicity	+	0.8637	86.37%

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	97.89%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.32%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.78%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.59%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.58%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.79%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.67%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.51%	99.15%
CHEMBL1937	Q92769	Histone deacetylase 2	87.83%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.71%	85.14%
CHEMBL242	Q92731	Estrogen receptor beta	86.50%	98.35%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.63%	95.78%
CHEMBL3194	P02766	Transthyretin	83.80%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.31%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.05%	96.09%
CHEMBL2535	P11166	Glucose transporter	81.96%	98.75%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.07%	95.53%

Plants that contains it

• Wisteria brachybotrys

Cross-Links

• PubChem: 21676194
• LOTUS: LTS0217892
• wikiData: Q104397582