Cordiarimide A

Details

• Internal ID: 6b8d0bde-87e2-4f85-957d-3349100a7e5b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: N-[(3S)-2,6-dioxo-1-phenacylpiperidin-3-yl]acetamide
• InChI: InChI=1S/C15H16N2O4/c1-10(18)16-12-7-8-14(20)17(15(12)21)9-13(19)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,16,18)/t12-/m0/s1
• InChI Key: ZOUDJLOPMJRMCU-LBPRGKRZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆N₂O₄
• Molecular Weight: 288.30 g/mol
• Exact Mass: 288.11100700 g/mol
• Topological Polar Surface Area (TPSA): 83.60 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.52
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL1097554

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7996	79.96%
Caco-2	+	0.4910	49.10%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7752	77.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9138	91.38%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6734	67.34%
BSEP inhibitior	-	0.8108	81.08%
P-glycoprotein inhibitior	-	0.9451	94.51%
P-glycoprotein substrate	-	0.6646	66.46%
CYP3A4 substrate	+	0.5100	51.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8246	82.46%
CYP3A4 inhibition	-	0.6878	68.78%
CYP2C9 inhibition	-	0.6986	69.86%
CYP2C19 inhibition	+	0.5454	54.54%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	-	0.9717	97.17%
CYP2C8 inhibition	-	0.8432	84.32%
CYP inhibitory promiscuity	-	0.7219	72.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6360	63.60%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9950	99.50%
Skin irritation	-	0.7903	79.03%
Skin corrosion	-	0.9437	94.37%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.6189	61.89%
skin sensitisation	-	0.9401	94.01%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.7157	71.57%
Acute Oral Toxicity (c)	III	0.7054	70.54%
Estrogen receptor binding	-	0.7675	76.75%
Androgen receptor binding	-	0.6354	63.54%
Thyroid receptor binding	-	0.8245	82.45%
Glucocorticoid receptor binding	-	0.7314	73.14%
Aromatase binding	-	0.6462	64.62%
PPAR gamma	-	0.6818	68.18%
Honey bee toxicity	-	0.9652	96.52%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.5814	58.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.83%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.44%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.16%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.85%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.04%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.41%	99.23%
CHEMBL5028	O14672	ADAM10	84.20%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.49%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.43%	93.00%

Plants that contains it

• Cordia globifera

Cross-Links

• PubChem: 46831112
• LOTUS: LTS0192195
• wikiData: Q105380714