Azacoccone C

Details

• Internal ID: 4ca9cd09-1454-4e61-8c41-39d9234b0f14
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives
• IUPAC Name: methyl 3-(5,6,7-trihydroxy-4-methyl-3-oxo-1H-isoindol-2-yl)propanoate
• InChI: InChI=1S/C13H15NO6/c1-6-9-7(11(17)12(18)10(6)16)5-14(13(9)19)4-3-8(15)20-2/h16-18H,3-5H2,1-2H3
• InChI Key: BGIAKTACAGZXJN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₅NO₆
• Molecular Weight: 281.26 g/mol
• Exact Mass: 281.08993720 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.63
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5377	53.77%
Caco-2	+	0.6731	67.31%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6092	60.92%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.8636	86.36%
OATP1B3 inhibitior	+	0.9267	92.67%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8044	80.44%
BSEP inhibitior	-	0.8888	88.88%
P-glycoprotein inhibitior	-	0.9564	95.64%
P-glycoprotein substrate	-	0.7935	79.35%
CYP3A4 substrate	+	0.5465	54.65%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8607	86.07%
CYP3A4 inhibition	-	0.9571	95.71%
CYP2C9 inhibition	-	0.9079	90.79%
CYP2C19 inhibition	-	0.8510	85.10%
CYP2D6 inhibition	-	0.9319	93.19%
CYP1A2 inhibition	-	0.8125	81.25%
CYP2C8 inhibition	-	0.8988	89.88%
CYP inhibitory promiscuity	-	0.9132	91.32%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6087	60.87%
Eye corrosion	-	0.9908	99.08%
Eye irritation	+	0.5560	55.60%
Skin irritation	-	0.7861	78.61%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4895	48.95%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5739	57.39%
skin sensitisation	-	0.8927	89.27%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.4609	46.09%
Acute Oral Toxicity (c)	III	0.6189	61.89%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5141	51.41%
Thyroid receptor binding	-	0.7278	72.78%
Glucocorticoid receptor binding	+	0.7483	74.83%
Aromatase binding	-	0.7068	70.68%
PPAR gamma	-	0.5933	59.33%
Honey bee toxicity	-	0.9301	93.01%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.6758	67.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.60%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL4208	P20618	Proteasome component C5	88.01%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.08%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.73%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.59%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.49%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.05%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684269
• LOTUS: LTS0001944
• wikiData: Q104935566