cyclo[Ala-Pro-Phe-Trp-Gly-Gly-Pro]

Details

• Internal ID: 61d8d271-f5f3-4593-9fd8-4531ce86b840
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,18S,21S,24S)-21-benzyl-18-(1H-indol-3-ylmethyl)-3-methyl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
• InChI: InChI=1S/C37H44N8O7/c1-22-37(52)45-16-8-14-30(45)36(51)43-27(17-23-9-3-2-4-10-23)34(49)42-28(18-24-19-38-26-12-6-5-11-25(24)26)33(48)40-20-31(46)39-21-32(47)44-15-7-13-29(44)35(50)41-22/h2-6,9-12,19,22,27-30,38H,7-8,13-18,20-21H2,1H3,(H,39,46)(H,40,48)(H,41,50)(H,42,49)(H,43,51)/t22-,27-,28-,29-,30-/m0/s1
• InChI Key: QRRCCRJORDBZGC-NELKFLMZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₄N₈O₇
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.33329577 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): -0.34
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8964	89.64%
Caco-2	-	0.8985	89.85%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6453	64.53%
OATP2B1 inhibitior	+	0.5566	55.66%
OATP1B1 inhibitior	+	0.8687	86.87%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8176	81.76%
BSEP inhibitior	+	0.9657	96.57%
P-glycoprotein inhibitior	+	0.8119	81.19%
P-glycoprotein substrate	+	0.8301	83.01%
CYP3A4 substrate	+	0.7122	71.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8113	81.13%
CYP3A4 inhibition	-	0.5297	52.97%
CYP2C9 inhibition	+	0.5493	54.93%
CYP2C19 inhibition	-	0.5398	53.98%
CYP2D6 inhibition	-	0.9014	90.14%
CYP1A2 inhibition	-	0.9126	91.26%
CYP2C8 inhibition	+	0.5218	52.18%
CYP inhibitory promiscuity	-	0.5129	51.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6593	65.93%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9358	93.58%
Skin irritation	-	0.8109	81.09%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8373	83.73%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.6216	62.16%
skin sensitisation	-	0.9229	92.29%
Respiratory toxicity	+	0.9333	93.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.6700	67.00%
Acute Oral Toxicity (c)	III	0.6638	66.38%
Estrogen receptor binding	+	0.7774	77.74%
Androgen receptor binding	+	0.6454	64.54%
Thyroid receptor binding	+	0.5494	54.94%
Glucocorticoid receptor binding	+	0.6172	61.72%
Aromatase binding	+	0.5682	56.82%
PPAR gamma	+	0.7554	75.54%
Honey bee toxicity	-	0.8106	81.06%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.6555	65.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.46%	98.95%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.19%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.58%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.43%	91.11%
CHEMBL333	P08253	Matrix metalloproteinase-2	97.08%	96.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.31%	96.09%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	95.83%	90.71%
CHEMBL1902	P62942	FK506-binding protein 1A	95.77%	97.05%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.45%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.93%	95.56%
CHEMBL3524	P56524	Histone deacetylase 4	93.92%	92.97%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.92%	88.56%
CHEMBL228	P31645	Serotonin transporter	91.68%	95.51%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.06%	95.89%
CHEMBL321	P14780	Matrix metalloproteinase 9	90.95%	92.12%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	90.50%	92.67%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	89.07%	96.39%
CHEMBL3202	P48147	Prolyl endopeptidase	88.86%	90.65%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.99%	96.25%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	86.58%	91.43%
CHEMBL255	P29275	Adenosine A2b receptor	86.46%	98.59%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.54%	82.38%
CHEMBL1914	P06276	Butyrylcholinesterase	85.34%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.98%	97.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.88%	99.18%
CHEMBL4040	P28482	MAP kinase ERK2	84.70%	83.82%
CHEMBL1951	P21397	Monoamine oxidase A	84.38%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.07%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.71%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.24%	86.33%
CHEMBL217	P14416	Dopamine D2 receptor	81.40%	95.62%

Plants that contains it

• Mallotus japonicus

Cross-Links

• PubChem: 102082877
• LOTUS: LTS0249633
• wikiData: Q105211455