Penixanacid A

Details

• Internal ID: 8b029d8c-ad4f-4b31-b597-e63c6d5ffba1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 2,5-dihydroxy-6-methoxycarbonyl-9-oxoxanthene-4-carboxylic acid
• InChI: InChI=1S/C16H10O8/c1-23-16(22)8-3-2-7-11(18)9-4-6(17)5-10(15(20)21)13(9)24-14(7)12(8)19/h2-5,17,19H,1H3,(H,20,21)
• InChI Key: PTYYVBPXCVLOAP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₀O₈
• Molecular Weight: 330.24 g/mol
• Exact Mass: 330.03756727 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL3422275

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9226	92.26%
Caco-2	-	0.6948	69.48%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7310	73.10%
OATP2B1 inhibitior	-	0.5569	55.69%
OATP1B1 inhibitior	+	0.8768	87.68%
OATP1B3 inhibitior	+	0.9822	98.22%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8468	84.68%
P-glycoprotein inhibitior	-	0.8450	84.50%
P-glycoprotein substrate	-	0.7125	71.25%
CYP3A4 substrate	-	0.5387	53.87%
CYP2C9 substrate	-	0.5992	59.92%
CYP2D6 substrate	-	0.9021	90.21%
CYP3A4 inhibition	-	0.9331	93.31%
CYP2C9 inhibition	-	0.7108	71.08%
CYP2C19 inhibition	-	0.8539	85.39%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	+	0.8030	80.30%
CYP2C8 inhibition	+	0.5755	57.55%
CYP inhibitory promiscuity	-	0.7801	78.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5813	58.13%
Eye corrosion	-	0.9718	97.18%
Eye irritation	+	0.5680	56.80%
Skin irritation	-	0.6211	62.11%
Skin corrosion	-	0.9538	95.38%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.8258	82.58%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.6967	69.67%
skin sensitisation	-	0.9464	94.64%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6154	61.54%
Acute Oral Toxicity (c)	III	0.7502	75.02%
Estrogen receptor binding	+	0.6244	62.44%
Androgen receptor binding	+	0.7941	79.41%
Thyroid receptor binding	-	0.6383	63.83%
Glucocorticoid receptor binding	+	0.6352	63.52%
Aromatase binding	-	0.4895	48.95%
PPAR gamma	+	0.6604	66.04%
Honey bee toxicity	-	0.9165	91.65%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9270	92.70%

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	98.84%	91.11%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	95.03%	94.42%
CHEMBL2581	P07339	Cathepsin D	94.62%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.78%	94.45%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	93.48%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	92.07%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.98%	99.23%
CHEMBL1811	P34995	Prostanoid EP1 receptor	87.72%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.41%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.05%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.56%	99.17%
CHEMBL3194	P02766	Transthyretin	85.07%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.66%	93.00%
CHEMBL3401	O75469	Pregnane X receptor	81.55%	94.73%
CHEMBL2535	P11166	Glucose transporter	81.38%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118735496
• LOTUS: LTS0005452
• wikiData: Q105214983