Nostamide E

Details

• Internal ID: a74a1bb7-6bef-4376-8bea-c041236e9ef1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 2-[[3-benzyl-12-butan-2-yl-6-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
• InChI: InChI=1S/C41H59N7O8/c1-6-25(3)33-39(53)44-31(22-21-28-16-10-8-11-17-28)37(51)43-27(5)35(49)45-32(24-29-18-12-9-13-19-29)36(50)42-23-15-14-20-30(38(52)47-33)46-41(56)48-34(40(54)55)26(4)7-2/h8-13,16-19,25-27,30-34H,6-7,14-15,20-24H2,1-5H3,(H,42,50)(H,43,51)(H,44,53)(H,45,49)(H,47,52)(H,54,55)(H2,46,48,56)
• InChI Key: HTIYBOWAXIGUGD-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₉N₇O₈
• Molecular Weight: 777.90 g/mol
• Exact Mass: 777.44251187 g/mol
• Topological Polar Surface Area (TPSA): 224.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 2.33
• H-Bond Acceptor: 7
• H-Bond Donor: 8
• Rotatable Bonds: 12

Synonyms

• 2-[[3-benzyl-12-butan-2-yl-6-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
• 2-(((3-benzyl-12-(butan-2-yl)-2,5,8,11,14-pentahydroxy-6-methyl-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl)-C-hydroxycarbonimidoyl)amino)-3-methylpentanoate
• 2-((3-benzyl-12-butan-2-yl-6-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl)carbamoylamino)-3-methylpentanoic acid
• 2-({[3-benzyl-12-(butan-2-yl)-2,5,8,11,14-pentahydroxy-6-methyl-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoate
• RefChem:166751
• 2-(3-(3-benzyl-12-(sec-butyl)-6-methyl-2,5,8,11,14-pentaoxo-9-phenethyl-1,4,7,10,13-pentaazacyclononadecan-15-yl)ureido)-3-methylpentanoic acid
• CHEBI:212768
• DTXSID801335268
• N-{[3-Benzyl-12-(butan-2-yl)-6-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}isoleucine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8116	81.16%
Caco-2	-	0.8723	87.23%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7427	74.27%
OATP2B1 inhibitior	+	0.5664	56.64%
OATP1B1 inhibitior	+	0.8463	84.63%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9369	93.69%
P-glycoprotein inhibitior	+	0.7769	77.69%
P-glycoprotein substrate	+	0.8311	83.11%
CYP3A4 substrate	+	0.6720	67.20%
CYP2C9 substrate	+	0.6092	60.92%
CYP2D6 substrate	-	0.8681	86.81%
CYP3A4 inhibition	-	0.6291	62.91%
CYP2C9 inhibition	-	0.7856	78.56%
CYP2C19 inhibition	-	0.7466	74.66%
CYP2D6 inhibition	-	0.9326	93.26%
CYP1A2 inhibition	-	0.9409	94.09%
CYP2C8 inhibition	+	0.6082	60.82%
CYP inhibitory promiscuity	-	0.9378	93.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6743	67.43%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9221	92.21%
Skin irritation	-	0.7943	79.43%
Skin corrosion	-	0.9501	95.01%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6667	66.67%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5458	54.58%
skin sensitisation	-	0.9025	90.25%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6816	68.16%
Acute Oral Toxicity (c)	III	0.6506	65.06%
Estrogen receptor binding	+	0.7900	79.00%
Androgen receptor binding	+	0.7103	71.03%
Thyroid receptor binding	+	0.5586	55.86%
Glucocorticoid receptor binding	+	0.6252	62.52%
Aromatase binding	+	0.5762	57.62%
PPAR gamma	+	0.7568	75.68%
Honey bee toxicity	-	0.8325	83.25%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9608	96.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.64%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.04%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.38%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.09%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.93%	97.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.09%	93.56%
CHEMBL4072	P07858	Cathepsin B	89.01%	93.67%
CHEMBL221	P23219	Cyclooxygenase-1	88.30%	90.17%
CHEMBL3202	P48147	Prolyl endopeptidase	88.15%	90.65%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.83%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.35%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.33%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.06%	90.08%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.71%	88.42%
CHEMBL268	P43235	Cathepsin K	83.90%	96.85%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.88%	92.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.27%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.04%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.63%	95.50%
CHEMBL220	P22303	Acetylcholinesterase	82.53%	94.45%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	82.49%	98.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.75%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.19%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.08%	94.62%
CHEMBL2535	P11166	Glucose transporter	80.89%	98.75%
CHEMBL4616	Q92847	Ghrelin receptor	80.81%	92.00%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.44%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683659
• LOTUS: LTS0037500
• wikiData: Q105110500