Katsumadain B

Details

• Internal ID: a98ac9ba-8e8c-4cc9-a899-6c2c553045ff
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one
• InChI: InChI=1S/C32H28O4/c33-28(20-17-25-12-6-2-7-13-25)22-27(19-16-24-10-4-1-5-11-24)31-30(34)23-29(36-32(31)35)21-18-26-14-8-3-9-15-26/h1-16,18-19,21,23,27,34H,17,20,22H2/b19-16+,21-18+
• InChI Key: GYEGNEMGVNMHRG-YYHSJSFYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₈O₄
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.19875937 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.90
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• CHEMBL479484

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8680	86.80%
Caco-2	-	0.7051	70.51%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8757	87.57%
OATP2B1 inhibitior	-	0.7241	72.41%
OATP1B1 inhibitior	+	0.8679	86.79%
OATP1B3 inhibitior	+	0.9603	96.03%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9545	95.45%
P-glycoprotein inhibitior	+	0.8073	80.73%
P-glycoprotein substrate	-	0.7151	71.51%
CYP3A4 substrate	+	0.5360	53.60%
CYP2C9 substrate	+	0.8359	83.59%
CYP2D6 substrate	-	0.8622	86.22%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.6668	66.68%
CYP2C19 inhibition	-	0.5099	50.99%
CYP2D6 inhibition	-	0.8931	89.31%
CYP1A2 inhibition	-	0.8682	86.82%
CYP2C8 inhibition	+	0.6910	69.10%
CYP inhibitory promiscuity	-	0.7417	74.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.6468	64.68%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8814	88.14%
Skin irritation	-	0.6697	66.97%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8701	87.01%
Micronuclear	-	0.5841	58.41%
Hepatotoxicity	+	0.5931	59.31%
skin sensitisation	-	0.8304	83.04%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8453	84.53%
Acute Oral Toxicity (c)	III	0.4093	40.93%
Estrogen receptor binding	+	0.8724	87.24%
Androgen receptor binding	+	0.7647	76.47%
Thyroid receptor binding	+	0.5147	51.47%
Glucocorticoid receptor binding	+	0.5948	59.48%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7998	79.98%
Honey bee toxicity	-	0.8073	80.73%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9784	97.84%

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	99.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.46%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.00%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.46%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.45%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.94%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.44%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.31%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.50%	96.00%
CHEMBL3959	P16083	Quinone reductase 2	87.80%	89.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.36%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.30%	95.50%
CHEMBL3194	P02766	Transthyretin	82.41%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.97%	90.71%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.29%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.48%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54679856
• LOTUS: LTS0211523
• wikiData: Q105023629