Penazaphilone C

Details

• Internal ID: 9617e4ba-29e1-4517-a6e0-19b052f787f4
• Taxonomy: Organoheterocyclic compounds > Azaphilones
• IUPAC Name: [(7S)-5-chloro-3-[(5R,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate
• InChI: InChI=1S/C23H28ClNO6/c1-13(10-14(2)15(3)27)6-7-17-11-18-19(12-25(17)8-9-26)21(29)23(5,31-16(4)28)22(30)20(18)24/h6-7,10-12,14-15,26-27H,8-9H2,1-5H3/t14-,15-,23+/m1/s1
• InChI Key: DEJPZRICRUJCQX-WBPRFABPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈ClNO₆
• Molecular Weight: 449.90 g/mol
• Exact Mass: 449.1605153 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8767	87.67%
Caco-2	-	0.5155	51.55%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5578	55.78%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8289	82.89%
OATP1B3 inhibitior	+	0.9202	92.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9739	97.39%
P-glycoprotein inhibitior	+	0.6571	65.71%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6702	67.02%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.8813	88.13%
CYP3A4 inhibition	+	0.5162	51.62%
CYP2C9 inhibition	-	0.7016	70.16%
CYP2C19 inhibition	-	0.7196	71.96%
CYP2D6 inhibition	-	0.7985	79.85%
CYP1A2 inhibition	-	0.6241	62.41%
CYP2C8 inhibition	+	0.4874	48.74%
CYP inhibitory promiscuity	+	0.5749	57.49%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Danger	0.4372	43.72%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9784	97.84%
Skin irritation	-	0.7400	74.00%
Skin corrosion	-	0.9209	92.09%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7284	72.84%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8364	83.64%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5213	52.13%
Acute Oral Toxicity (c)	III	0.6476	64.76%
Estrogen receptor binding	+	0.7723	77.23%
Androgen receptor binding	+	0.8076	80.76%
Thyroid receptor binding	+	0.6404	64.04%
Glucocorticoid receptor binding	+	0.7267	72.67%
Aromatase binding	+	0.6563	65.63%
PPAR gamma	+	0.7727	77.27%
Honey bee toxicity	-	0.8139	81.39%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7227	72.27%
Fish aquatic toxicity	-	0.6008	60.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.09%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.45%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.45%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.10%	86.33%
CHEMBL4208	P20618	Proteasome component C5	88.85%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.78%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.83%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	84.02%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.99%	96.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.29%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682800
• LOTUS: LTS0253041
• wikiData: Q104977290