Terretrione B

Details

• Internal ID: 7d5a2239-3e45-4dc9-b1fd-56ef92ab0855
• 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-propan-2-yl-1,4-diazepane-2,5,7-trione
• SMILES (Canonical): CC(C)C1C(=O)N(C(=O)C(C(=O)N1C)CC2=CC=CC=C2)C
• SMILES (Isomeric): CC(C)C1C(=O)N(C(=O)C(C(=O)N1C)CC2=CC=CC=C2)C
• InChI: InChI=1S/C17H22N2O3/c1-11(2)14-17(22)19(4)16(21)13(15(20)18(14)3)10-12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3
• InChI Key: ZWBRSXCNRXIIBK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂N₂O₃
• Molecular Weight: 302.37 g/mol
• Exact Mass: 302.16304257 g/mol
• Topological Polar Surface Area (TPSA): 57.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8883	88.83%
Caco-2	+	0.8705	87.05%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8361	83.61%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9187	91.87%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9568	95.68%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.6135	61.35%
P-glycoprotein substrate	-	0.7540	75.40%
CYP3A4 substrate	-	0.5457	54.57%
CYP2C9 substrate	-	0.5494	54.94%
CYP2D6 substrate	-	0.8371	83.71%
CYP3A4 inhibition	-	0.5464	54.64%
CYP2C9 inhibition	-	0.8500	85.00%
CYP2C19 inhibition	-	0.8423	84.23%
CYP2D6 inhibition	-	0.9153	91.53%
CYP1A2 inhibition	-	0.9107	91.07%
CYP2C8 inhibition	-	0.9536	95.36%
CYP inhibitory promiscuity	-	0.9222	92.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7710	77.10%
Carcinogenicity (trinary)	Non-required	0.6722	67.22%
Eye corrosion	-	0.9728	97.28%
Eye irritation	-	0.9900	99.00%
Skin irritation	-	0.7583	75.83%
Skin corrosion	-	0.9193	91.93%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8520	85.20%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6677	66.77%
skin sensitisation	-	0.8778	87.78%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.7087	70.87%
Nephrotoxicity	-	0.7885	78.85%
Acute Oral Toxicity (c)	III	0.6847	68.47%
Estrogen receptor binding	+	0.7890	78.90%
Androgen receptor binding	+	0.5572	55.72%
Thyroid receptor binding	-	0.5392	53.92%
Glucocorticoid receptor binding	+	0.6288	62.88%
Aromatase binding	+	0.6792	67.92%
PPAR gamma	-	0.7217	72.17%
Honey bee toxicity	-	0.9103	91.03%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.5954	59.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.49%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.41%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.98%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	87.03%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.16%	97.25%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.06%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.76%	85.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.20%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.11%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.97%	94.73%

Plants that contains it

• Sophora tonkinensis

Cross-Links

• PubChem: 71480633
• LOTUS: LTS0033546
• wikiData: Q105034274