Pallidisetin B

Details

• Internal ID: 1040aab6-9526-4403-881a-974552256d97
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (Z)-1-(6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-phenylprop-2-en-1-one
• InChI: InChI=1S/C23H18O3/c24-18-13-19(21(25)12-11-16-7-3-1-4-8-16)20-15-22(26-23(20)14-18)17-9-5-2-6-10-17/h1-14,22,24H,15H2/b12-11-
• InChI Key: AMKOJZYLWZDFIY-QXMHVHEDSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₁₈O₃
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.96
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL487799

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.6574	65.74%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5181	51.81%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.9160	91.60%
OATP1B3 inhibitior	+	0.9618	96.18%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7172	71.72%
P-glycoprotein inhibitior	-	0.4643	46.43%
P-glycoprotein substrate	-	0.8862	88.62%
CYP3A4 substrate	-	0.5573	55.73%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.7716	77.16%
CYP3A4 inhibition	-	0.7857	78.57%
CYP2C9 inhibition	+	0.6846	68.46%
CYP2C19 inhibition	+	0.8204	82.04%
CYP2D6 inhibition	-	0.9024	90.24%
CYP1A2 inhibition	+	0.8570	85.70%
CYP2C8 inhibition	+	0.8080	80.80%
CYP inhibitory promiscuity	+	0.7584	75.84%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Warning	0.3693	36.93%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.5889	58.89%
Skin irritation	+	0.5312	53.12%
Skin corrosion	-	0.9843	98.43%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6972	69.72%
Micronuclear	+	0.7459	74.59%
Hepatotoxicity	-	0.7027	70.27%
skin sensitisation	-	0.6123	61.23%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.5713	57.13%
Acute Oral Toxicity (c)	III	0.4616	46.16%
Estrogen receptor binding	+	0.7732	77.32%
Androgen receptor binding	+	0.7858	78.58%
Thyroid receptor binding	+	0.5418	54.18%
Glucocorticoid receptor binding	-	0.5259	52.59%
Aromatase binding	+	0.6948	69.48%
PPAR gamma	+	0.7658	76.58%
Honey bee toxicity	-	0.8809	88.09%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9578	95.78%

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	98.57%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.39%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.76%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.97%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.01%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.38%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.75%	99.23%
CHEMBL2535	P11166	Glucose transporter	84.68%	98.75%
CHEMBL3194	P02766	Transthyretin	82.06%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	81.96%	90.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.95%	91.71%
CHEMBL2581	P07339	Cathepsin D	81.72%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.62%	99.17%
CHEMBL236	P41143	Delta opioid receptor	81.14%	99.35%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.59%	95.50%

Plants that contains it

• Polytrichum pallidisetum

Cross-Links

• PubChem: 10450051
• LOTUS: LTS0094980
• wikiData: Q104914696