Cordycedipeptide A

Details

• Internal ID: a30cc26e-5b35-4a3b-a1b7-b66de2824b61
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]acetamide
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)N1)CC(=O)N
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N1)CC(=O)N
• InChI: InChI=1S/C10H17N3O3/c1-3-5(2)8-10(16)12-6(4-7(11)14)9(15)13-8/h5-6,8H,3-4H2,1-2H3,(H2,11,14)(H,12,16)(H,13,15)/t5-,6-,8-/m0/s1
• InChI Key: LYDWCUQSOZRMRD-HAFWLYHUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇N₃O₃
• Molecular Weight: 227.26 g/mol
• Exact Mass: 227.12699141 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -1.11
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9232	92.32%
Caco-2	-	0.8032	80.32%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5710	57.10%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9081	90.81%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9318	93.18%
BSEP inhibitior	-	0.9113	91.13%
P-glycoprotein inhibitior	-	0.9195	91.95%
P-glycoprotein substrate	-	0.5438	54.38%
CYP3A4 substrate	-	0.6307	63.07%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.8608	86.08%
CYP3A4 inhibition	-	0.9668	96.68%
CYP2C9 inhibition	-	0.9524	95.24%
CYP2C19 inhibition	-	0.9135	91.35%
CYP2D6 inhibition	-	0.9710	97.10%
CYP1A2 inhibition	-	0.9161	91.61%
CYP2C8 inhibition	-	0.9754	97.54%
CYP inhibitory promiscuity	-	0.9857	98.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7207	72.07%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9848	98.48%
Skin irritation	-	0.7978	79.78%
Skin corrosion	-	0.9336	93.36%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6959	69.59%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.6084	60.84%
skin sensitisation	-	0.8841	88.41%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5122	51.22%
Acute Oral Toxicity (c)	III	0.6654	66.54%
Estrogen receptor binding	-	0.5615	56.15%
Androgen receptor binding	-	0.7283	72.83%
Thyroid receptor binding	-	0.7615	76.15%
Glucocorticoid receptor binding	-	0.5787	57.87%
Aromatase binding	-	0.5147	51.47%
PPAR gamma	-	0.7929	79.29%
Honey bee toxicity	-	0.9581	95.81%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.9325	93.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.15%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.10%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.15%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.80%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.40%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.52%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.19%	91.11%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.88%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	81.16%	90.17%
CHEMBL2443	P49862	Kallikrein 7	81.03%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11218418
• LOTUS: LTS0216844
• wikiData: Q77502326