Kenusanone B

Details

• Internal ID: 26b26b97-6c9c-49e4-badc-8b0d1c1f9d77
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
• IUPAC Name: 5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trihydroxyphenyl)-2,3-dihydrochromen-4-one
• InChI: InChI=1S/C25H28O7/c1-12(2)5-7-15-23(30)16(8-6-13(3)4)25-22(24(15)31)19(29)11-20(32-25)21-17(27)9-14(26)10-18(21)28/h5-6,9-10,20,26-28,30-31H,7-8,11H2,1-4H3
• InChI Key: IHBZIMVYBKLCGV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₇
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.18350323 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.94
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

• LMPK12140475

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	-	0.5421	54.21%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7773	77.73%
OATP2B1 inhibitior	-	0.5691	56.91%
OATP1B1 inhibitior	+	0.8693	86.93%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6568	65.68%
P-glycoprotein inhibitior	-	0.4802	48.02%
P-glycoprotein substrate	-	0.7601	76.01%
CYP3A4 substrate	+	0.5432	54.32%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7912	79.12%
CYP3A4 inhibition	-	0.6496	64.96%
CYP2C9 inhibition	+	0.7915	79.15%
CYP2C19 inhibition	+	0.8710	87.10%
CYP2D6 inhibition	-	0.6886	68.86%
CYP1A2 inhibition	+	0.8277	82.77%
CYP2C8 inhibition	-	0.6630	66.30%
CYP inhibitory promiscuity	+	0.8858	88.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7154	71.54%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.4802	48.02%
Skin irritation	-	0.7533	75.33%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.5224	52.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7348	73.48%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7764	77.64%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6771	67.71%
Acute Oral Toxicity (c)	III	0.4222	42.22%
Estrogen receptor binding	+	0.9163	91.63%
Androgen receptor binding	+	0.7846	78.46%
Thyroid receptor binding	+	0.6142	61.42%
Glucocorticoid receptor binding	+	0.8211	82.11%
Aromatase binding	+	0.6002	60.02%
PPAR gamma	+	0.8903	89.03%
Honey bee toxicity	-	0.8003	80.03%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9943	99.43%

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	99.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.69%	98.95%
CHEMBL1929	P47989	Xanthine dehydrogenase	94.11%	96.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.50%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.13%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.88%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.71%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.90%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.57%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	85.90%	91.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.27%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.19%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.93%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.79%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.32%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.26%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.97%	100.00%

Plants that contains it

• Sophora koreensis

Cross-Links

• PubChem: 11070235
• LOTUS: LTS0098474
• wikiData: Q105112921