Peniazaphilone C

Details

• Internal ID: 8e7daf69-ee97-4f01-ad74-a6d678cd5022
• Taxonomy: Organoheterocyclic compounds > Azaphilones
• IUPAC Name: [(7R)-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate
• InChI: InChI=1S/C23H28ClNO5/c1-6-14(2)11-15(3)7-8-17-12-18-19(13-25(17)9-10-26)21(28)23(5,30-16(4)27)22(29)20(18)24/h7-8,11-14,26H,6,9-10H2,1-5H3/b8-7+,15-11-/t14-,23+/m0/s1
• InChI Key: ZQLIAKJHIRHCFA-RDDFFVSWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈ClNO₅
• Molecular Weight: 433.90 g/mol
• Exact Mass: 433.1656007 g/mol
• Topological Polar Surface Area (TPSA): 83.90 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9290	92.90%
Caco-2	+	0.5667	56.67%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4707	47.07%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.7925	79.25%
OATP1B3 inhibitior	+	0.9151	91.51%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9831	98.31%
P-glycoprotein inhibitior	+	0.7203	72.03%
P-glycoprotein substrate	-	0.5194	51.94%
CYP3A4 substrate	+	0.6628	66.28%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.8762	87.62%
CYP3A4 inhibition	-	0.5364	53.64%
CYP2C9 inhibition	-	0.6879	68.79%
CYP2C19 inhibition	-	0.6950	69.50%
CYP2D6 inhibition	-	0.7270	72.70%
CYP1A2 inhibition	-	0.6708	67.08%
CYP2C8 inhibition	+	0.5078	50.78%
CYP inhibitory promiscuity	+	0.5678	56.78%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.4249	42.49%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.9749	97.49%
Skin irritation	-	0.7228	72.28%
Skin corrosion	-	0.9145	91.45%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7807	78.07%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8309	83.09%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4873	48.73%
Acute Oral Toxicity (c)	III	0.6748	67.48%
Estrogen receptor binding	+	0.7747	77.47%
Androgen receptor binding	+	0.7669	76.69%
Thyroid receptor binding	+	0.6441	64.41%
Glucocorticoid receptor binding	+	0.7288	72.88%
Aromatase binding	+	0.6887	68.87%
PPAR gamma	+	0.8133	81.33%
Honey bee toxicity	-	0.8382	83.82%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7152	71.52%
Fish aquatic toxicity	-	0.3854	38.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.80%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.78%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.57%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.32%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.50%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.97%	96.00%
CHEMBL4208	P20618	Proteasome component C5	86.12%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.07%	94.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.06%	91.07%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.02%	92.86%
CHEMBL236	P41143	Delta opioid receptor	81.05%	99.35%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.80%	93.10%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.57%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586458
• LOTUS: LTS0016678
• wikiData: Q105381514