(2E,4E,9E,13R)-N-[(E)-3-[[(5S,8R,12S)-14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methylamino]-3-oxoprop-1-enyl]-13-hydroxytetradeca-2,4,9-trienamide

Details

• Internal ID: 864a7132-4d6c-4b88-b08a-fae4f644f930
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2E,4E,9E,13R)-N-[(E)-3-[[(5S,8R,12S)-14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methylamino]-3-oxoprop-1-enyl]-13-hydroxytetradeca-2,4,9-trienamide
• InChI: InChI=1S/C34H53N7O7/c1-23(2)19-25-32(47)39-26(31(46)37-21-27-33(48)41(22-30(45)38-25)34(4,5)40-27)20-36-29(44)17-18-35-28(43)16-14-12-10-8-6-7-9-11-13-15-24(3)42/h9-12,14,16-18,23-27,40,42H,6-8,13,15,19-22H2,1-5H3,(H,35,43)(H,36,44)(H,37,46)(H,38,45)(H,39,47)/b11-9+,12-10+,16-14+,18-17+/t24-,25+,26-,27+/m1/s1
• InChI Key: ZYRPJWFPEVMJTO-JSTHVSKWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₃N₇O₇
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.40064706 g/mol
• Topological Polar Surface Area (TPSA): 198.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 0.41
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8178	81.78%
Caco-2	-	0.8607	86.07%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5982	59.82%
OATP2B1 inhibitior	+	0.5676	56.76%
OATP1B1 inhibitior	+	0.8143	81.43%
OATP1B3 inhibitior	+	0.9230	92.30%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9688	96.88%
P-glycoprotein inhibitior	+	0.7404	74.04%
P-glycoprotein substrate	+	0.8474	84.74%
CYP3A4 substrate	+	0.7203	72.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.9410	94.10%
CYP2C9 inhibition	-	0.8087	80.87%
CYP2C19 inhibition	-	0.8199	81.99%
CYP2D6 inhibition	-	0.9264	92.64%
CYP1A2 inhibition	-	0.9129	91.29%
CYP2C8 inhibition	+	0.5700	57.00%
CYP inhibitory promiscuity	-	0.9194	91.94%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5903	59.03%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9221	92.21%
Skin irritation	-	0.7545	75.45%
Skin corrosion	-	0.9006	90.06%
Ames mutagenesis	-	0.6437	64.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8563	85.63%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6289	62.89%
Estrogen receptor binding	+	0.7772	77.72%
Androgen receptor binding	+	0.6543	65.43%
Thyroid receptor binding	+	0.5960	59.60%
Glucocorticoid receptor binding	+	0.6968	69.68%
Aromatase binding	+	0.5827	58.27%
PPAR gamma	+	0.7545	75.45%
Honey bee toxicity	-	0.7614	76.14%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.4000	40.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.75%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.50%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.82%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	97.19%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.15%	96.09%
CHEMBL222	P23975	Norepinephrine transporter	95.98%	96.06%
CHEMBL236	P41143	Delta opioid receptor	95.10%	99.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.47%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.90%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.81%	89.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	91.44%	96.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.51%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.81%	90.08%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.54%	96.38%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.14%	94.66%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.89%	92.29%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.71%	97.29%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.22%	91.03%
CHEMBL255	P29275	Adenosine A2b receptor	87.68%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.23%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.03%	95.56%
CHEMBL321	P14780	Matrix metalloproteinase 9	86.99%	92.12%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.59%	99.23%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.15%	88.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.03%	93.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.70%	92.88%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.02%	98.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.98%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.91%	89.34%
CHEMBL3524	P56524	Histone deacetylase 4	84.51%	92.97%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.95%	82.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.55%	96.90%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.11%	96.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.55%	96.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.46%	94.33%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.95%	92.95%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.59%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.83%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.82%	99.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.77%	95.58%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.47%	96.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145992207
• LOTUS: LTS0015036
• wikiData: Q105386369