Penicilliquinone

Details

• Internal ID: 898fb8e8-1c4a-42f1-bf1c-a9fb2e6ae885
• Taxonomy: Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
• IUPAC Name: 4,7-dihydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylic acid
• InChI: InChI=1S/C16H10O7/c1-23-11-5-7(17)4-9-13(11)15(20)12-8(14(9)19)2-6(16(21)22)3-10(12)18/h2-5,17-18H,1H3,(H,21,22)
• InChI Key: DOZQTWOEIPPXBX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₀O₇
• Molecular Weight: 314.25 g/mol
• Exact Mass: 314.04265265 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.6002	60.02%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8690	86.90%
OATP2B1 inhibitior	-	0.5717	57.17%
OATP1B1 inhibitior	+	0.9381	93.81%
OATP1B3 inhibitior	+	0.9641	96.41%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8391	83.91%
P-glycoprotein inhibitior	-	0.9207	92.07%
P-glycoprotein substrate	-	0.9202	92.02%
CYP3A4 substrate	-	0.5476	54.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8695	86.95%
CYP3A4 inhibition	-	0.9233	92.33%
CYP2C9 inhibition	+	0.5323	53.23%
CYP2C19 inhibition	-	0.9022	90.22%
CYP2D6 inhibition	-	0.8743	87.43%
CYP1A2 inhibition	+	0.8018	80.18%
CYP2C8 inhibition	+	0.4535	45.35%
CYP inhibitory promiscuity	-	0.8562	85.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7556	75.56%
Carcinogenicity (trinary)	Non-required	0.5192	51.92%
Eye corrosion	-	0.9849	98.49%
Eye irritation	+	0.8801	88.01%
Skin irritation	-	0.6017	60.17%
Skin corrosion	-	0.9669	96.69%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7488	74.88%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.7607	76.07%
skin sensitisation	-	0.9682	96.82%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.8489	84.89%
Acute Oral Toxicity (c)	II	0.8302	83.02%
Estrogen receptor binding	+	0.7146	71.46%
Androgen receptor binding	+	0.6194	61.94%
Thyroid receptor binding	-	0.6581	65.81%
Glucocorticoid receptor binding	+	0.5702	57.02%
Aromatase binding	-	0.6272	62.72%
PPAR gamma	+	0.5548	55.48%
Honey bee toxicity	-	0.9180	91.80%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9794	97.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.44%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.88%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.68%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.49%	99.23%
CHEMBL4208	P20618	Proteasome component C5	92.49%	90.00%
CHEMBL3194	P02766	Transthyretin	90.28%	90.71%
CHEMBL2535	P11166	Glucose transporter	89.05%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.93%	91.11%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.80%	94.42%
CHEMBL1255126	O15151	Protein Mdm4	88.76%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.45%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.22%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	88.10%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.05%	89.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	87.00%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101898990
• LOTUS: LTS0085835
• wikiData: Q105104206