Belactosin B

Details

• Internal ID: a51aa186-a019-46c9-a361-3707f52afc8b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(1R,2S)-2-[[(2R,3S,4S)-2-hydroxy-3-methoxycarbonyl-4-methylhexanoyl]amino]cyclopropyl]propanoic acid
• SMILES (Canonical): CCC(C)C(C(C(=O)NC1CC1CC(C(=O)O)NC(=O)C(C)N)O)C(=O)OC
• SMILES (Isomeric): CC[C@H](C)[C@@H]([C@H](C(=O)N[C@H]1C[C@@H]1C[C@@H](C(=O)O)NC(=O)[C@H](C)N)O)C(=O)OC
• InChI: InChI=1S/C18H31N3O7/c1-5-8(2)13(18(27)28-4)14(22)16(24)20-11-6-10(11)7-12(17(25)26)21-15(23)9(3)19/h8-14,22H,5-7,19H2,1-4H3,(H,20,24)(H,21,23)(H,25,26)/t8-,9-,10+,11-,12-,13-,14+/m0/s1
• InChI Key: GZUZMJQLRANFIY-DDASBUEYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₁N₃O₇
• Molecular Weight: 401.50 g/mol
• Exact Mass: 401.21620034 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -1.01
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5637	56.37%
Caco-2	-	0.8506	85.06%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5587	55.87%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9006	90.06%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9161	91.61%
P-glycoprotein inhibitior	-	0.7187	71.87%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.5651	56.51%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.8221	82.21%
CYP3A4 inhibition	-	0.6414	64.14%
CYP2C9 inhibition	-	0.8447	84.47%
CYP2C19 inhibition	-	0.7650	76.50%
CYP2D6 inhibition	-	0.8860	88.60%
CYP1A2 inhibition	-	0.8086	80.86%
CYP2C8 inhibition	-	0.7505	75.05%
CYP inhibitory promiscuity	-	0.9385	93.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8511	85.11%
Carcinogenicity (trinary)	Non-required	0.6557	65.57%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9787	97.87%
Skin irritation	-	0.8184	81.84%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6553	65.53%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5761	57.61%
skin sensitisation	-	0.8972	89.72%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8264	82.64%
Acute Oral Toxicity (c)	III	0.6246	62.46%
Estrogen receptor binding	+	0.6928	69.28%
Androgen receptor binding	+	0.5664	56.64%
Thyroid receptor binding	+	0.6268	62.68%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5246	52.46%
PPAR gamma	+	0.5227	52.27%
Honey bee toxicity	-	0.8133	81.33%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.6478	64.78%

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	99.14%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.96%	95.58%
CHEMBL221	P23219	Cyclooxygenase-1	96.87%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.21%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.99%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.79%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.34%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.28%	97.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.20%	98.05%
CHEMBL2581	P07339	Cathepsin D	90.14%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.28%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	89.23%	83.82%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.20%	89.50%
CHEMBL3776	Q14790	Caspase-8	88.09%	97.06%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	87.25%	97.79%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.05%	95.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.41%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.12%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.09%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.92%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.74%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.05%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	83.90%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.84%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.54%	95.89%
CHEMBL2514	O95665	Neurotensin receptor 2	82.10%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.96%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.22%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	81.10%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.88%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101021219
• LOTUS: LTS0240679
• wikiData: Q77568968