Ac-Aib-D-Ala-Aib-Ala-Aib-Ala-Gln-Aib-Val-Aib-Gly-D-Leu-Aib-D-Pro-Val-Aib-Iva-D-Glu-D-Gln-Phe-ol

Details

• Internal ID: 98053a16-87ef-4ae0-a37c-5125f1e2c424
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (4R)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[2-[[(2R)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-[[(2R)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• InChI: InChI=1S/C91H150N22O25/c1-27-91(26,82(137)102-56(37-40-63(119)120)70(125)101-55(35-38-60(92)116)69(124)98-54(45-114)43-53-32-29-28-30-33-53)112-81(136)89(22,23)111-74(129)64(47(4)5)103-73(128)59-34-31-41-113(59)83(138)90(24,25)109-72(127)58(42-46(2)3)99-62(118)44-94-76(131)84(12,13)110-75(130)65(48(6)7)104-80(135)88(20,21)108-71(126)57(36-39-61(93)117)100-66(121)49(8)95-78(133)86(16,17)106-68(123)51(10)97-79(134)87(18,19)107-67(122)50(9)96-77(132)85(14,15)105-52(11)115/h28-30,32-33,46-51,54-59,64-65,114H,27,31,34-45H2,1-26H3,(H2,92,116)(H2,93,117)(H,94,131)(H,95,133)(H,96,132)(H,97,134)(H,98,124)(H,99,118)(H,100,121)(H,101,125)(H,102,137)(H,103,128)(H,104,135)(H,105,115)(H,106,123)(H,107,122)(H,108,126)(H,109,127)(H,110,130)(H,111,129)(H,112,136)(H,119,120)/t49-,50+,51-,54-,55+,56+,57-,58+,59+,64-,65-,91-/m0/s1
• InChI Key: OIABSFKIOCSYOZ-LVQLOGLLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₁H₁₅₀N₂₂O₂₅
• Molecular Weight: 1952.30 g/mol
• Exact Mass: 1951.11424836 g/mol
• Topological Polar Surface Area (TPSA): 717.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -4.44
• H-Bond Acceptor: 24
• H-Bond Donor: 23
• Rotatable Bonds: 55

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8636	86.36%
Caco-2	-	0.8597	85.97%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5480	54.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8320	83.20%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9450	94.50%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8695	86.95%
CYP3A4 substrate	+	0.7484	74.84%
CYP2C9 substrate	-	0.5725	57.25%
CYP2D6 substrate	-	0.8546	85.46%
CYP3A4 inhibition	+	0.5554	55.54%
CYP2C9 inhibition	-	0.8669	86.69%
CYP2C19 inhibition	-	0.6704	67.04%
CYP2D6 inhibition	-	0.8635	86.35%
CYP1A2 inhibition	-	0.9059	90.59%
CYP2C8 inhibition	+	0.7432	74.32%
CYP inhibitory promiscuity	-	0.9136	91.36%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6358	63.58%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7981	79.81%
Skin corrosion	-	0.9180	91.80%
Ames mutagenesis	-	0.7278	72.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7047	70.47%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5657	56.57%
skin sensitisation	-	0.8843	88.43%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8616	86.16%
Acute Oral Toxicity (c)	III	0.6293	62.93%
Estrogen receptor binding	-	0.5995	59.95%
Androgen receptor binding	+	0.7576	75.76%
Thyroid receptor binding	+	0.7854	78.54%
Glucocorticoid receptor binding	+	0.8407	84.07%
Aromatase binding	+	0.8159	81.59%
PPAR gamma	+	0.7979	79.79%
Honey bee toxicity	-	0.7277	72.77%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8781	87.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.98%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	99.45%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.74%	98.33%
CHEMBL1914	P06276	Butyrylcholinesterase	98.53%	95.00%
CHEMBL3837	P07711	Cathepsin L	98.38%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.13%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.45%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.33%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.58%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.50%	97.64%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.35%	100.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.67%	98.24%
CHEMBL340	P08684	Cytochrome P450 3A4	94.21%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.79%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.54%	93.00%
CHEMBL2514	O95665	Neurotensin receptor 2	93.26%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	93.17%	98.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.88%	97.09%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	92.58%	96.03%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.05%	97.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.93%	96.47%
CHEMBL2664	P23526	Adenosylhomocysteinase	91.90%	86.67%
CHEMBL1873	P00750	Tissue-type plasminogen activator	91.80%	93.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.76%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.61%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.37%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.04%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.25%	95.89%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	86.91%	97.43%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.53%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	86.35%	97.50%
CHEMBL259	P32245	Melanocortin receptor 4	85.47%	95.38%
CHEMBL236	P41143	Delta opioid receptor	84.98%	99.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.88%	94.45%
CHEMBL2535	P11166	Glucose transporter	84.63%	98.75%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.59%	88.42%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	83.90%	92.80%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	83.85%	99.77%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	83.81%	83.14%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.34%	96.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.75%	95.89%
CHEMBL4801	P29466	Caspase-1	81.99%	96.85%
CHEMBL4123	P30989	Neurotensin receptor 1	81.69%	96.67%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.49%	94.66%
CHEMBL230	P35354	Cyclooxygenase-2	81.44%	89.63%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	80.64%	89.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.27%	82.38%
CHEMBL5028	O14672	ADAM10	80.13%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163105363
• LOTUS: LTS0023096
• wikiData: Q105192408