Penicifuran A

Details

• Internal ID: 7595fdbb-c181-4f9e-b452-3c0fa12e2dd7
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 3-(hydroxymethyl)-7-methoxy-2-methyl-1-benzofuran-5-ol
• InChI: InChI=1S/C11H12O4/c1-6-9(5-12)8-3-7(13)4-10(14-2)11(8)15-6/h3-4,12-13H,5H2,1-2H3
• InChI Key: IEYANICRPUUNJI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 62.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL2332665

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9842	98.42%
Caco-2	+	0.5971	59.71%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6503	65.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8469	84.69%
OATP1B3 inhibitior	+	0.9301	93.01%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8158	81.58%
P-glycoprotein inhibitior	-	0.9268	92.68%
P-glycoprotein substrate	-	0.8345	83.45%
CYP3A4 substrate	-	0.5715	57.15%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.6607	66.07%
CYP3A4 inhibition	-	0.8227	82.27%
CYP2C9 inhibition	-	0.6035	60.35%
CYP2C19 inhibition	+	0.5175	51.75%
CYP2D6 inhibition	-	0.8179	81.79%
CYP1A2 inhibition	+	0.7674	76.74%
CYP2C8 inhibition	+	0.5440	54.40%
CYP inhibitory promiscuity	+	0.6551	65.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9148	91.48%
Carcinogenicity (trinary)	Non-required	0.5859	58.59%
Eye corrosion	-	0.9787	97.87%
Eye irritation	+	0.8077	80.77%
Skin irritation	-	0.7177	71.77%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5283	52.83%
Micronuclear	-	0.5319	53.19%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.6831	68.31%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8427	84.27%
Acute Oral Toxicity (c)	III	0.6512	65.12%
Estrogen receptor binding	-	0.6206	62.06%
Androgen receptor binding	+	0.5911	59.11%
Thyroid receptor binding	-	0.5850	58.50%
Glucocorticoid receptor binding	-	0.6842	68.42%
Aromatase binding	-	0.6895	68.95%
PPAR gamma	-	0.5702	57.02%
Honey bee toxicity	-	0.9333	93.33%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8290	82.90%

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	96.95%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.30%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.41%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.24%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.09%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.96%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.97%	89.62%
CHEMBL1255126	O15151	Protein Mdm4	86.10%	90.20%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.04%	93.99%
CHEMBL3194	P02766	Transthyretin	84.67%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.06%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.18%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	82.34%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.35%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71664850
• LOTUS: LTS0264622
• wikiData: Q77419842