Abenquine A

Details

• Internal ID: fd1145df-6668-49e4-b873-4d99fbb46cf7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
• IUPAC Name: (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid
• InChI: InChI=1S/C17H16N2O5/c1-10(20)18-12-8-16(22)13(9-15(12)21)19-14(17(23)24)7-11-5-3-2-4-6-11/h2-6,8-9,14,19H,7H2,1H3,(H,18,20)(H,23,24)/t14-/m0/s1
• InChI Key: JIPASBHCRXZNBN-AWEZNQCLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆N₂O₅
• Molecular Weight: 328.32 g/mol
• Exact Mass: 328.10592162 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.33
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8724	87.24%
Caco-2	-	0.9123	91.23%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8224	82.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8920	89.20%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.7129	71.29%
P-glycoprotein inhibitior	-	0.9271	92.71%
P-glycoprotein substrate	-	0.7729	77.29%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6039	60.39%
CYP2D6 substrate	-	0.8443	84.43%
CYP3A4 inhibition	-	0.7930	79.30%
CYP2C9 inhibition	-	0.6973	69.73%
CYP2C19 inhibition	-	0.8167	81.67%
CYP2D6 inhibition	-	0.9478	94.78%
CYP1A2 inhibition	-	0.9272	92.72%
CYP2C8 inhibition	-	0.9520	95.20%
CYP inhibitory promiscuity	-	0.7800	78.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7039	70.39%
Carcinogenicity (trinary)	Non-required	0.6310	63.10%
Eye corrosion	-	0.9943	99.43%
Eye irritation	-	0.9892	98.92%
Skin irritation	-	0.8116	81.16%
Skin corrosion	-	0.9683	96.83%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5412	54.12%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5524	55.24%
skin sensitisation	-	0.8643	86.43%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6094	60.94%
Acute Oral Toxicity (c)	III	0.5532	55.32%
Estrogen receptor binding	-	0.5595	55.95%
Androgen receptor binding	+	0.7218	72.18%
Thyroid receptor binding	-	0.7863	78.63%
Glucocorticoid receptor binding	-	0.5630	56.30%
Aromatase binding	-	0.6631	66.31%
PPAR gamma	-	0.5728	57.28%
Honey bee toxicity	-	0.9604	96.04%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9336	93.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.24%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.25%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.15%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.29%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.49%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	90.30%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.39%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.67%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.63%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.45%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56834363
• LOTUS: LTS0036666
• wikiData: Q77492599