Terretrione A

Details

• Internal ID: 2e4aad26-82f1-48a8-84ce-065401ca98e1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 6-benzyl-1,4-dimethyl-3-(2-methylpropyl)-1,4-diazepane-2,5,7-trione
• SMILES (Canonical): CC(C)CC1C(=O)N(C(=O)C(C(=O)N1C)CC2=CC=CC=C2)C
• SMILES (Isomeric): CC(C)CC1C(=O)N(C(=O)C(C(=O)N1C)CC2=CC=CC=C2)C
• InChI: InChI=1S/C18H24N2O3/c1-12(2)10-15-18(23)20(4)17(22)14(16(21)19(15)3)11-13-8-6-5-7-9-13/h5-9,12,14-15H,10-11H2,1-4H3
• InChI Key: KJGWAOPELYGWFA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄N₂O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.17869263 g/mol
• Topological Polar Surface Area (TPSA): 57.70 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9539	95.39%
Caco-2	+	0.9013	90.13%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6887	68.87%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9170	91.70%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8818	88.18%
BSEP inhibitior	+	0.7707	77.07%
P-glycoprotein inhibitior	-	0.5452	54.52%
P-glycoprotein substrate	-	0.6959	69.59%
CYP3A4 substrate	-	0.5338	53.38%
CYP2C9 substrate	-	0.5494	54.94%
CYP2D6 substrate	-	0.8371	83.71%
CYP3A4 inhibition	-	0.7727	77.27%
CYP2C9 inhibition	-	0.8710	87.10%
CYP2C19 inhibition	-	0.8592	85.92%
CYP2D6 inhibition	-	0.8991	89.91%
CYP1A2 inhibition	-	0.9002	90.02%
CYP2C8 inhibition	-	0.9406	94.06%
CYP inhibitory promiscuity	-	0.9691	96.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7710	77.10%
Carcinogenicity (trinary)	Non-required	0.6936	69.36%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.9922	99.22%
Skin irritation	-	0.7318	73.18%
Skin corrosion	-	0.8914	89.14%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8055	80.55%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8646	86.46%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7337	73.37%
Nephrotoxicity	-	0.7361	73.61%
Acute Oral Toxicity (c)	III	0.6754	67.54%
Estrogen receptor binding	+	0.6110	61.10%
Androgen receptor binding	+	0.6511	65.11%
Thyroid receptor binding	+	0.5243	52.43%
Glucocorticoid receptor binding	-	0.4860	48.60%
Aromatase binding	-	0.5567	55.67%
PPAR gamma	-	0.6267	62.67%
Honey bee toxicity	-	0.9199	91.99%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.6684	66.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.13%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	91.76%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.45%	85.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.86%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.51%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.30%	97.64%
CHEMBL4040	P28482	MAP kinase ERK2	82.67%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.88%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71480550
• LOTUS: LTS0275439
• wikiData: Q77559104