cyclo[DL-Ala-bAla-DL-Leu-D-N(Me)Ile-xiThr-bAla-Leu-N(Me)aIle-bAla-aIle-N(Me)Val]

Details

• Internal ID: 186466be-1736-49ac-a238-4564b30a06f0
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (3S,6R,19S,22S,29S,32S)-6,22,29-tris[(2R)-butan-2-yl]-3-(1-hydroxyethyl)-7,16,20,30-tetramethyl-9,32-bis(2-methylpropyl)-19-propan-2-yl-1,4,7,10,14,17,20,23,27,30,33-undecazacyclohexatriacontane-2,5,8,11,15,18,21,24,28,31,34-undecone
• SMILES (Canonical): CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)NCCC(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCC(=O)NC(C(=O)N(C(C(=O)NCCC(=O)N1)C(C)CC)C)CC(C)C)C(C)O)C(C)CC)C)CC(C)C)C)C(C)C)C
• SMILES (Isomeric): CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)NC(C(=O)NCCC(=O)NC(C(=O)N([C@@H](C(=O)N[C@H](C(=O)NCCC(=O)N[C@H](C(=O)N([C@H](C(=O)NCCC(=O)N1)[C@H](C)CC)C)CC(C)C)C(C)O)[C@H](C)CC)C)CC(C)C)C)C(C)C)C
• InChI: InChI=1S/C54H97N11O12/c1-18-32(10)42-54(77)63(15)44(31(8)9)50(73)58-35(13)47(70)55-24-21-39(67)60-38(28-30(6)7)53(76)65(17)46(34(12)20-3)51(74)62-43(36(14)66)48(71)56-25-22-40(68)59-37(27-29(4)5)52(75)64(16)45(33(11)19-2)49(72)57-26-23-41(69)61-42/h29-38,42-46,66H,18-28H2,1-17H3,(H,55,70)(H,56,71)(H,57,72)(H,58,73)(H,59,68)(H,60,67)(H,61,69)(H,62,74)/t32-,33-,34-,35?,36?,37+,38?,42+,43+,44+,45+,46-/m1/s1
• InChI Key: KEDXZGDCZHBADT-KHAHWJKYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₇N₁₁O₁₂
• Molecular Weight: 1092.40 g/mol
• Exact Mass: 1091.73181757 g/mol
• Topological Polar Surface Area (TPSA): 314.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 0.71
• H-Bond Acceptor: 12
• H-Bond Donor: 9
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5982	59.82%
Caco-2	-	0.8570	85.70%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6018	60.18%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8161	81.61%
OATP1B3 inhibitior	+	0.8423	84.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9422	94.22%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8048	80.48%
CYP3A4 substrate	+	0.6371	63.71%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.8363	83.63%
CYP3A4 inhibition	-	0.7827	78.27%
CYP2C9 inhibition	-	0.8806	88.06%
CYP2C19 inhibition	-	0.8751	87.51%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.9297	92.97%
CYP2C8 inhibition	-	0.7093	70.93%
CYP inhibitory promiscuity	-	0.9945	99.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6151	61.51%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.8975	89.75%
Skin irritation	-	0.7782	77.82%
Skin corrosion	-	0.9084	90.84%
Ames mutagenesis	-	0.7237	72.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4499	44.99%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8845	88.45%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7859	78.59%
Acute Oral Toxicity (c)	III	0.6946	69.46%
Estrogen receptor binding	+	0.7877	78.77%
Androgen receptor binding	+	0.6574	65.74%
Thyroid receptor binding	+	0.5843	58.43%
Glucocorticoid receptor binding	+	0.6477	64.77%
Aromatase binding	+	0.6491	64.91%
PPAR gamma	+	0.7719	77.19%
Honey bee toxicity	-	0.7784	77.84%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.9165	91.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.71%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.08%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.71%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	96.35%	98.59%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.67%	90.08%
CHEMBL226	P30542	Adenosine A1 receptor	93.50%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	93.46%	94.75%
CHEMBL1949	P62937	Cyclophilin A	92.89%	98.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.53%	97.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.64%	94.66%
CHEMBL228	P31645	Serotonin transporter	90.13%	95.51%
CHEMBL332	P03956	Matrix metalloproteinase-1	89.38%	94.50%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.33%	90.93%
CHEMBL2996	Q05655	Protein kinase C delta	89.33%	97.79%
CHEMBL333	P08253	Matrix metalloproteinase-2	87.18%	96.31%
CHEMBL2443	P49862	Kallikrein 7	87.07%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.07%	90.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	85.85%	92.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.76%	90.71%
CHEMBL299	P17252	Protein kinase C alpha	85.27%	98.03%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	84.53%	94.36%
CHEMBL4616	Q92847	Ghrelin receptor	84.52%	92.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.88%	89.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.29%	82.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.71%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.60%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.02%	85.14%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.99%	88.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.50%	93.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.95%	96.90%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	80.59%	97.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.38%	90.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.20%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100976569
• LOTUS: LTS0128326
• wikiData: Q105139893