Penicillone C

Details

• Internal ID: 3afa26aa-a13b-461d-a2ee-351108080ca8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl 6,8-dihydroxy-3-(hydroxymethyl)-9-oxoxanthene-1-carboxylate
• InChI: InChI=1S/C16H12O7/c1-22-16(21)9-2-7(6-17)3-11-13(9)15(20)14-10(19)4-8(18)5-12(14)23-11/h2-5,17-19H,6H2,1H3
• InChI Key: YTFKWSDHRIAMBY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₇
• Molecular Weight: 316.26 g/mol
• Exact Mass: 316.05830272 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 7
• 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	+	0.8661	86.61%
Caco-2	-	0.5303	53.03%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6679	66.79%
OATP2B1 inhibitior	-	0.5628	56.28%
OATP1B1 inhibitior	+	0.7752	77.52%
OATP1B3 inhibitior	+	0.9372	93.72%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6832	68.32%
P-glycoprotein inhibitior	-	0.8221	82.21%
P-glycoprotein substrate	-	0.7305	73.05%
CYP3A4 substrate	+	0.5398	53.98%
CYP2C9 substrate	-	0.5744	57.44%
CYP2D6 substrate	-	0.8685	86.85%
CYP3A4 inhibition	-	0.6975	69.75%
CYP2C9 inhibition	-	0.5836	58.36%
CYP2C19 inhibition	-	0.7310	73.10%
CYP2D6 inhibition	-	0.8974	89.74%
CYP1A2 inhibition	-	0.6890	68.90%
CYP2C8 inhibition	+	0.6610	66.10%
CYP inhibitory promiscuity	-	0.5569	55.69%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6596	65.96%
Eye corrosion	-	0.9575	95.75%
Eye irritation	+	0.8294	82.94%
Skin irritation	-	0.7924	79.24%
Skin corrosion	-	0.9686	96.86%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6532	65.32%
Micronuclear	+	0.6974	69.74%
Hepatotoxicity	-	0.5435	54.35%
skin sensitisation	-	0.9427	94.27%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5835	58.35%
Acute Oral Toxicity (c)	III	0.7891	78.91%
Estrogen receptor binding	+	0.8588	85.88%
Androgen receptor binding	+	0.7407	74.07%
Thyroid receptor binding	-	0.7091	70.91%
Glucocorticoid receptor binding	+	0.9199	91.99%
Aromatase binding	+	0.7319	73.19%
PPAR gamma	+	0.7057	70.57%
Honey bee toxicity	-	0.9058	90.58%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.7375	73.75%

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	97.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.20%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.59%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.53%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.32%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.84%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.46%	94.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.97%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.66%	96.09%
CHEMBL4208	P20618	Proteasome component C5	85.57%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.06%	96.95%
CHEMBL2535	P11166	Glucose transporter	81.99%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.50%	95.50%
CHEMBL3194	P02766	Transthyretin	80.85%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102236604
• LOTUS: LTS0197383
• wikiData: Q77280786