Penicifuran B

Details

• Internal ID: 63e30666-697a-42db-ac00-158f233680ce
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (5-hydroxy-7-methoxy-2-methyl-1-benzofuran-3-yl)methyl acetate
• SMILES (Canonical): CC1=C(C2=C(O1)C(=CC(=C2)O)OC)COC(=O)C
• SMILES (Isomeric): CC1=C(C2=C(O1)C(=CC(=C2)O)OC)COC(=O)C
• InChI: InChI=1S/C13H14O5/c1-7-11(6-17-8(2)14)10-4-9(15)5-12(16-3)13(10)18-7/h4-5,15H,6H2,1-3H3
• InChI Key: BZLHSWMSQOQOJN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₅
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.08412354 g/mol
• Topological Polar Surface Area (TPSA): 68.90 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL2332666

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.6204	62.04%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7019	70.19%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.8767	87.67%
OATP1B3 inhibitior	+	0.8826	88.26%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6543	65.43%
P-glycoprotein inhibitior	-	0.8913	89.13%
P-glycoprotein substrate	-	0.8623	86.23%
CYP3A4 substrate	-	0.5077	50.77%
CYP2C9 substrate	+	0.6054	60.54%
CYP2D6 substrate	-	0.7912	79.12%
CYP3A4 inhibition	-	0.8173	81.73%
CYP2C9 inhibition	-	0.5998	59.98%
CYP2C19 inhibition	-	0.6051	60.51%
CYP2D6 inhibition	-	0.9330	93.30%
CYP1A2 inhibition	+	0.6905	69.05%
CYP2C8 inhibition	+	0.5396	53.96%
CYP inhibitory promiscuity	-	0.6414	64.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6151	61.51%
Eye corrosion	-	0.9752	97.52%
Eye irritation	+	0.7461	74.61%
Skin irritation	-	0.7614	76.14%
Skin corrosion	-	0.9776	97.76%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5027	50.27%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7728	77.28%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7212	72.12%
Acute Oral Toxicity (c)	III	0.4612	46.12%
Estrogen receptor binding	+	0.5466	54.66%
Androgen receptor binding	+	0.6714	67.14%
Thyroid receptor binding	-	0.5428	54.28%
Glucocorticoid receptor binding	-	0.5944	59.44%
Aromatase binding	-	0.5748	57.48%
PPAR gamma	-	0.5329	53.29%
Honey bee toxicity	-	0.9019	90.19%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6955	69.55%
Fish aquatic toxicity	+	0.9595	95.95%

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	97.14%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.52%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.03%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.39%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.44%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.28%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.12%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.86%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.49%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	86.62%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.37%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.08%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.54%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.19%	89.62%
CHEMBL3194	P02766	Transthyretin	81.54%	90.71%
CHEMBL2535	P11166	Glucose transporter	81.12%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71664851
• LOTUS: LTS0030470
• wikiData: Q77559581