Azacoccone A

Details

• Internal ID: 440c360a-3aa4-4759-a100-1d88bc70c00a
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives
• IUPAC Name: methyl 5-(5,6,7-trihydroxy-4-methyl-3-oxo-1H-isoindol-2-yl)pentanoate
• InChI: InChI=1S/C15H19NO6/c1-8-11-9(13(19)14(20)12(8)18)7-16(15(11)21)6-4-3-5-10(17)22-2/h18-20H,3-7H2,1-2H3
• InChI Key: ASUASMMJAWUHET-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉NO₆
• Molecular Weight: 309.31 g/mol
• Exact Mass: 309.12123733 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5659	56.59%
Caco-2	+	0.6172	61.72%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6886	68.86%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.8721	87.21%
OATP1B3 inhibitior	+	0.9204	92.04%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9315	93.15%
P-glycoprotein inhibitior	-	0.9474	94.74%
P-glycoprotein substrate	-	0.7060	70.60%
CYP3A4 substrate	+	0.5868	58.68%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8607	86.07%
CYP3A4 inhibition	-	0.9469	94.69%
CYP2C9 inhibition	-	0.9016	90.16%
CYP2C19 inhibition	-	0.8248	82.48%
CYP2D6 inhibition	-	0.9354	93.54%
CYP1A2 inhibition	-	0.8173	81.73%
CYP2C8 inhibition	-	0.8587	85.87%
CYP inhibitory promiscuity	-	0.9234	92.34%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6136	61.36%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.7745	77.45%
Skin irritation	-	0.7860	78.60%
Skin corrosion	-	0.9477	94.77%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4703	47.03%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5658	56.58%
skin sensitisation	-	0.8907	89.07%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.5957	59.57%
Acute Oral Toxicity (c)	III	0.5917	59.17%
Estrogen receptor binding	+	0.5351	53.51%
Androgen receptor binding	-	0.5110	51.10%
Thyroid receptor binding	-	0.6309	63.09%
Glucocorticoid receptor binding	+	0.6100	61.00%
Aromatase binding	-	0.6274	62.74%
PPAR gamma	-	0.5310	53.10%
Honey bee toxicity	-	0.9505	95.05%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7862	78.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.54%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.82%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.04%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.90%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.50%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.16%	99.23%
CHEMBL220	P22303	Acetylcholinesterase	85.48%	94.45%
CHEMBL4208	P20618	Proteasome component C5	82.72%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.48%	90.71%
CHEMBL5255	O00206	Toll-like receptor 4	82.29%	92.50%
CHEMBL321	P14780	Matrix metalloproteinase 9	82.25%	92.12%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.58%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684265
• LOTUS: LTS0116724
• wikiData: Q104918063