Aspergilazine A

Details

• Internal ID: d7d3ed07-52a8-4310-b5d8-1763e8f18b81
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,8aS)-3-[[5-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
• InChI: InChI=1S/C32H32N6O4/c39-29-27-7-3-11-36(27)31(41)24(34-29)13-18-16-33-23-10-9-20(15-22(18)23)38-17-19(21-5-1-2-6-26(21)38)14-25-32(42)37-12-4-8-28(37)30(40)35-25/h1-2,5-6,9-10,15-17,24-25,27-28,33H,3-4,7-8,11-14H2,(H,34,39)(H,35,40)/t24-,25-,27-,28-/m0/s1
• InChI Key: JEMUKHUDECTHAQ-XEZODYMFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₂N₆O₄
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.24850352 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 5
• 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	+	0.8874	88.74%
Caco-2	-	0.8645	86.45%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4825	48.25%
OATP2B1 inhibitior	-	0.7171	71.71%
OATP1B1 inhibitior	+	0.8792	87.92%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5187	51.87%
BSEP inhibitior	+	0.9709	97.09%
P-glycoprotein inhibitior	+	0.8425	84.25%
P-glycoprotein substrate	+	0.7600	76.00%
CYP3A4 substrate	+	0.6694	66.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8016	80.16%
CYP3A4 inhibition	-	0.5833	58.33%
CYP2C9 inhibition	+	0.5794	57.94%
CYP2C19 inhibition	-	0.5544	55.44%
CYP2D6 inhibition	-	0.8658	86.58%
CYP1A2 inhibition	-	0.8366	83.66%
CYP2C8 inhibition	+	0.4595	45.95%
CYP inhibitory promiscuity	+	0.7232	72.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6516	65.16%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9535	95.35%
Skin irritation	-	0.7627	76.27%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8017	80.17%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.9291	92.91%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.5750	57.50%
Acute Oral Toxicity (c)	III	0.6380	63.80%
Estrogen receptor binding	+	0.7051	70.51%
Androgen receptor binding	+	0.6946	69.46%
Thyroid receptor binding	-	0.4891	48.91%
Glucocorticoid receptor binding	+	0.5754	57.54%
Aromatase binding	+	0.5351	53.51%
PPAR gamma	+	0.6716	67.16%
Honey bee toxicity	-	0.8630	86.30%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8628	86.28%

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	98.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.47%	98.95%
CHEMBL3524	P56524	Histone deacetylase 4	97.08%	92.97%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	97.05%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.03%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.15%	85.14%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.79%	96.31%
CHEMBL228	P31645	Serotonin transporter	95.54%	95.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.56%	93.99%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.14%	89.62%
CHEMBL1902	P62942	FK506-binding protein 1A	92.71%	97.05%
CHEMBL255	P29275	Adenosine A2b receptor	92.64%	98.59%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.40%	82.69%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.97%	90.08%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.86%	97.64%
CHEMBL1978	P11511	Cytochrome P450 19A1	91.04%	91.76%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.99%	89.00%
CHEMBL325	Q13547	Histone deacetylase 1	89.18%	95.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.17%	97.09%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	88.54%	91.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.07%	95.89%
CHEMBL5805	Q9NR97	Toll-like receptor 8	88.07%	96.25%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.76%	99.18%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.64%	93.03%
CHEMBL217	P14416	Dopamine D2 receptor	87.32%	95.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.12%	93.40%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	86.38%	90.95%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	86.37%	96.39%
CHEMBL1937	Q92769	Histone deacetylase 2	86.33%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.23%	97.25%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.19%	88.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.16%	93.04%
CHEMBL3384	Q16512	Protein kinase N1	83.50%	80.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.37%	92.62%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.21%	95.56%
CHEMBL4531	P17931	Galectin-3	81.80%	96.90%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.76%	92.67%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.69%	91.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.51%	83.10%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	80.30%	100.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.13%	82.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.04%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586758
• LOTUS: LTS0129706
• wikiData: Q77513804