cyclo[Ala-Asn-Pro-Gly-aIle-Pro-Tyr]

Details

• Internal ID: 0716718a-c05d-42c3-ba28-835d2a2788d6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[(3S,9S,15S,18S,21S,24S)-3-[(2R)-butan-2-yl]-21-[(4-hydroxyphenyl)methyl]-18-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-15-yl]acetamide
• SMILES (Canonical): CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NCC(=O)N1)CC(=O)N)C)CC4=CC=C(C=C4)O
• SMILES (Isomeric): CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NCC(=O)N1)CC(=O)N)C)CC4=CC=C(C=C4)O
• InChI: InChI=1S/C34H48N8O9/c1-4-18(2)28-34(51)42-14-6-8-25(42)32(49)38-22(15-20-9-11-21(43)12-10-20)30(47)37-19(3)29(46)39-23(16-26(35)44)33(50)41-13-5-7-24(41)31(48)36-17-27(45)40-28/h9-12,18-19,22-25,28,43H,4-8,13-17H2,1-3H3,(H2,35,44)(H,36,48)(H,37,47)(H,38,49)(H,39,46)(H,40,45)/t18-,19+,22+,23+,24+,25+,28+/m1/s1
• InChI Key: IOGMUHFJDZGHHS-QILIHBEUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₈N₈O₉
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.35442514 g/mol
• Topological Polar Surface Area (TPSA): 249.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -2.07
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8502	85.02%
Caco-2	-	0.8686	86.86%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5416	54.16%
OATP2B1 inhibitior	-	0.5760	57.60%
OATP1B1 inhibitior	+	0.8305	83.05%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8846	88.46%
P-glycoprotein inhibitior	+	0.7678	76.78%
P-glycoprotein substrate	+	0.8961	89.61%
CYP3A4 substrate	+	0.6646	66.46%
CYP2C9 substrate	-	0.5981	59.81%
CYP2D6 substrate	-	0.7959	79.59%
CYP3A4 inhibition	-	0.9398	93.98%
CYP2C9 inhibition	-	0.9233	92.33%
CYP2C19 inhibition	-	0.8913	89.13%
CYP2D6 inhibition	-	0.8929	89.29%
CYP1A2 inhibition	-	0.9392	93.92%
CYP2C8 inhibition	+	0.6345	63.45%
CYP inhibitory promiscuity	-	0.9679	96.79%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6563	65.63%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9252	92.52%
Skin irritation	-	0.7874	78.74%
Skin corrosion	-	0.9264	92.64%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4132	41.32%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	-	0.8905	89.05%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.5890	58.90%
Acute Oral Toxicity (c)	III	0.5112	51.12%
Estrogen receptor binding	+	0.7759	77.59%
Androgen receptor binding	+	0.6758	67.58%
Thyroid receptor binding	+	0.5366	53.66%
Glucocorticoid receptor binding	+	0.6178	61.78%
Aromatase binding	+	0.6213	62.13%
PPAR gamma	+	0.7384	73.84%
Honey bee toxicity	-	0.8363	83.63%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.4630	46.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.64%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.21%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.51%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.78%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.53%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.01%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.88%	91.11%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.56%	82.38%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	91.92%	96.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.64%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.21%	97.09%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	91.13%	94.36%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.48%	90.71%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	90.00%	99.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.87%	95.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.69%	83.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.54%	85.14%
CHEMBL4071	P08311	Cathepsin G	88.03%	94.64%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.83%	90.93%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.68%	97.64%
CHEMBL4208	P20618	Proteasome component C5	87.63%	90.00%
CHEMBL4616	Q92847	Ghrelin receptor	87.58%	92.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.67%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	86.53%	97.05%
CHEMBL2443	P49862	Kallikrein 7	85.24%	94.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.98%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.25%	86.33%
CHEMBL3524	P56524	Histone deacetylase 4	80.36%	92.97%

Plants that contains it

• Annona montana

Cross-Links

• PubChem: 163104452
• LOTUS: LTS0232777
• wikiData: Q105116640