Azacoccone D

Details

• Internal ID: fdb349b8-0b7c-47ed-8257-c3eb408ee152
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives
• IUPAC Name: methyl 3-(5,7-dihydroxy-6-methoxy-4-methyl-3-oxo-1H-isoindol-2-yl)propanoate
• InChI: InChI=1S/C14H17NO6/c1-7-10-8(12(18)13(21-3)11(7)17)6-15(14(10)19)5-4-9(16)20-2/h17-18H,4-6H2,1-3H3
• InChI Key: SBRGDJSOYUSMOV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₇NO₆
• Molecular Weight: 295.29 g/mol
• Exact Mass: 295.10558726 g/mol
• Topological Polar Surface Area (TPSA): 96.30 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7555	75.55%
Caco-2	+	0.8035	80.35%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5482	54.82%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8885	88.85%
OATP1B3 inhibitior	+	0.9156	91.56%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9052	90.52%
P-glycoprotein inhibitior	-	0.9260	92.60%
P-glycoprotein substrate	-	0.8115	81.15%
CYP3A4 substrate	+	0.5527	55.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8322	83.22%
CYP3A4 inhibition	-	0.8894	88.94%
CYP2C9 inhibition	-	0.9163	91.63%
CYP2C19 inhibition	-	0.8350	83.50%
CYP2D6 inhibition	-	0.9213	92.13%
CYP1A2 inhibition	-	0.8621	86.21%
CYP2C8 inhibition	-	0.8820	88.20%
CYP inhibitory promiscuity	-	0.8942	89.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6088	60.88%
Eye corrosion	-	0.9910	99.10%
Eye irritation	+	0.6010	60.10%
Skin irritation	-	0.8022	80.22%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6359	63.59%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5776	57.76%
skin sensitisation	-	0.8962	89.62%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7568	75.68%
Acute Oral Toxicity (c)	III	0.6358	63.58%
Estrogen receptor binding	+	0.5853	58.53%
Androgen receptor binding	-	0.5934	59.34%
Thyroid receptor binding	-	0.6247	62.47%
Glucocorticoid receptor binding	+	0.6289	62.89%
Aromatase binding	-	0.6838	68.38%
PPAR gamma	-	0.5661	56.61%
Honey bee toxicity	-	0.9447	94.47%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.4018	40.18%

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	93.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.27%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.77%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.25%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.79%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.50%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.68%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.21%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.88%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.09%	94.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.99%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.67%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684267
• LOTUS: LTS0162665
• wikiData: Q105249634