Penicoffrazin B

Details

• Internal ID: 87996de9-8a57-47c4-878a-ffdbcec9e3e1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3R,4S)-4,6,8-trihydroxy-3-methoxy-3-methyl-4H-isochromen-1-one
• InChI: InChI=1S/C11H12O6/c1-11(16-2)9(14)6-3-5(12)4-7(13)8(6)10(15)17-11/h3-4,9,12-14H,1-2H3/t9-,11+/m0/s1
• InChI Key: BGNBVEUYTAGHNQ-GXSJLCMTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₆
• Molecular Weight: 240.21 g/mol
• Exact Mass: 240.06338810 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8112	81.12%
Caco-2	-	0.5485	54.85%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5781	57.81%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.8879	88.79%
OATP1B3 inhibitior	+	0.9280	92.80%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9652	96.52%
P-glycoprotein inhibitior	-	0.9370	93.70%
P-glycoprotein substrate	-	0.9283	92.83%
CYP3A4 substrate	+	0.5750	57.50%
CYP2C9 substrate	-	0.5796	57.96%
CYP2D6 substrate	-	0.8526	85.26%
CYP3A4 inhibition	-	0.5449	54.49%
CYP2C9 inhibition	-	0.9027	90.27%
CYP2C19 inhibition	-	0.7477	74.77%
CYP2D6 inhibition	-	0.8131	81.31%
CYP1A2 inhibition	+	0.5241	52.41%
CYP2C8 inhibition	+	0.5815	58.15%
CYP inhibitory promiscuity	-	0.5707	57.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6423	64.23%
Eye corrosion	-	0.9528	95.28%
Eye irritation	-	0.7436	74.36%
Skin irritation	-	0.5813	58.13%
Skin corrosion	-	0.9407	94.07%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8236	82.36%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5769	57.69%
skin sensitisation	-	0.8779	87.79%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6993	69.93%
Acute Oral Toxicity (c)	III	0.5537	55.37%
Estrogen receptor binding	+	0.8848	88.48%
Androgen receptor binding	+	0.5428	54.28%
Thyroid receptor binding	-	0.5153	51.53%
Glucocorticoid receptor binding	+	0.6989	69.89%
Aromatase binding	+	0.5531	55.31%
PPAR gamma	+	0.5555	55.55%
Honey bee toxicity	-	0.8171	81.71%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8037	80.37%

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	99.55%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.09%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.66%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.04%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.02%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.79%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.75%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.38%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.19%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.02%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.91%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.61%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.14%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.04%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	80.10%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682500
• LOTUS: LTS0169008
• wikiData: Q104935631