cyclo[Ala-Gly-Val-Val-Ile-Pro-Gly]

Details

• Internal ID: 29dee7ae-2e7e-406f-b2b1-31c1e703716a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,9S,15S,21S)-3-[(2S)-butan-2-yl]-15-methyl-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• SMILES (Canonical): CCC(C)C1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)C(C)C)C(C)C)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)C(C)C)C
• InChI: InChI=1S/C28H47N7O7/c1-8-16(6)23-28(42)35-11-9-10-18(35)25(39)30-12-19(36)31-17(7)24(38)29-13-20(37)32-21(14(2)3)26(40)33-22(15(4)5)27(41)34-23/h14-18,21-23H,8-13H2,1-7H3,(H,29,38)(H,30,39)(H,31,36)(H,32,37)(H,33,40)(H,34,41)/t16-,17-,18-,21-,22-,23-/m0/s1
• InChI Key: WUDGBPQLEKKJLY-NUGQTKNSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₇N₇O₇
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.35369686 g/mol
• Topological Polar Surface Area (TPSA): 195.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): -1.46
• 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	+	0.8543	85.43%
Caco-2	-	0.8111	81.11%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5290	52.90%
OATP2B1 inhibitior	-	0.7157	71.57%
OATP1B1 inhibitior	+	0.8638	86.38%
OATP1B3 inhibitior	+	0.9291	92.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.7017	70.17%
P-glycoprotein inhibitior	+	0.7028	70.28%
P-glycoprotein substrate	+	0.7369	73.69%
CYP3A4 substrate	+	0.5619	56.19%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8307	83.07%
CYP3A4 inhibition	-	0.9711	97.11%
CYP2C9 inhibition	-	0.8740	87.40%
CYP2C19 inhibition	-	0.8651	86.51%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	-	0.9476	94.76%
CYP2C8 inhibition	-	0.8318	83.18%
CYP inhibitory promiscuity	-	0.9871	98.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6354	63.54%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.9241	92.41%
Skin irritation	-	0.7928	79.28%
Skin corrosion	-	0.8943	89.43%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4057	40.57%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.9089	90.89%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5338	53.38%
Acute Oral Toxicity (c)	III	0.6793	67.93%
Estrogen receptor binding	+	0.7107	71.07%
Androgen receptor binding	+	0.5742	57.42%
Thyroid receptor binding	+	0.6206	62.06%
Glucocorticoid receptor binding	+	0.6302	63.02%
Aromatase binding	+	0.7189	71.89%
PPAR gamma	+	0.6939	69.39%
Honey bee toxicity	-	0.8421	84.21%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.85%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.59%	97.25%
CHEMBL333	P08253	Matrix metalloproteinase-2	96.68%	96.31%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.04%	90.08%
CHEMBL226	P30542	Adenosine A1 receptor	93.08%	95.93%
CHEMBL5203	P33316	dUTP pyrophosphatase	92.96%	99.18%
CHEMBL1902	P62942	FK506-binding protein 1A	92.36%	97.05%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.09%	94.66%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.03%	92.12%
CHEMBL2443	P49862	Kallikrein 7	91.18%	94.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.89%	96.38%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	89.70%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.48%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.33%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.05%	85.14%
CHEMBL3524	P56524	Histone deacetylase 4	88.97%	92.97%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.76%	90.71%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.79%	91.03%
CHEMBL228	P31645	Serotonin transporter	87.53%	95.51%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.37%	82.38%
CHEMBL1937	Q92769	Histone deacetylase 2	87.03%	94.75%
CHEMBL255	P29275	Adenosine A2b receptor	85.86%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.12%	94.45%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.00%	90.24%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	84.68%	96.69%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.38%	97.64%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.07%	95.50%
CHEMBL220	P22303	Acetylcholinesterase	83.85%	94.45%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	82.98%	99.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.89%	88.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.77%	93.04%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.73%	93.00%
CHEMBL4071	P08311	Cathepsin G	82.66%	94.64%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.54%	93.03%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.61%	94.50%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.46%	93.40%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	81.44%	94.36%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.67%	96.11%

Plants that contains it

• Annona glauca

Cross-Links

• PubChem: 163106478
• LOTUS: LTS0054536
• wikiData: Q105312972