N(1)Gly-DL-Asn-DL-Trp-DL-His-Gly-DL-xiThr-DL-Ser-DL-Pro-DL-Asp(1)-DL-Trp-DL-Phe-DL-Phe-DL-Asn-DL-Tyr-DL-Tyr-DL-Trp-OH

Details

• Internal ID: bd4f9244-38c1-41c0-81e8-ac122dd8fba0
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[18-(2-amino-2-oxoethyl)-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(1H-imidazol-4-ylmethyl)-15-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23,27-nonaoxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontane-25-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• InChI: InChI=1S/C103H115N23O24/c1-54(128)89-101(147)124-82(52-127)102(148)126-34-14-25-83(126)100(146)122-80(45-86(133)110-50-87(134)113-78(43-84(104)131)97(143)118-76(40-60-47-108-69-23-12-9-20-66(60)69)96(142)120-77(42-62-49-106-53-112-62)90(136)111-51-88(135)125-89)99(145)119-75(39-59-46-107-68-22-11-8-19-65(59)68)95(141)116-71(35-55-15-4-2-5-16-55)91(137)114-72(36-56-17-6-3-7-18-56)93(139)121-79(44-85(105)132)98(144)117-73(37-57-26-30-63(129)31-27-57)92(138)115-74(38-58-28-32-64(130)33-29-58)94(140)123-81(103(149)150)41-61-48-109-70-24-13-10-21-67(61)70/h2-13,15-24,26-33,46-49,53-54,71-83,89,107-109,127-130H,14,25,34-45,50-52H2,1H3,(H2,104,131)(H2,105,132)(H,106,112)(H,110,133)(H,111,136)(H,113,134)(H,114,137)(H,115,138)(H,116,141)(H,117,144)(H,118,143)(H,119,145)(H,120,142)(H,121,139)(H,122,146)(H,123,140)(H,124,147)(H,125,135)(H,149,150)
• InChI Key: RSSUBDDVAQNPLG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀₃H₁₁₅N₂₃O₂₄
• Molecular Weight: 2059.20 g/mol
• Exact Mass: 2058.85188646 g/mol
• Topological Polar Surface Area (TPSA): 737.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): -3.36
• H-Bond Acceptor: 24
• H-Bond Donor: 26
• Rotatable Bonds: 37

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8839	88.39%
Caco-2	-	0.8616	86.16%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5003	50.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8224	82.24%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9209	92.09%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9595	95.95%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8809	88.09%
CYP3A4 substrate	+	0.7602	76.02%
CYP2C9 substrate	-	0.7935	79.35%
CYP2D6 substrate	-	0.8362	83.62%
CYP3A4 inhibition	-	0.8323	83.23%
CYP2C9 inhibition	-	0.8995	89.95%
CYP2C19 inhibition	-	0.8783	87.83%
CYP2D6 inhibition	-	0.8836	88.36%
CYP1A2 inhibition	-	0.8834	88.34%
CYP2C8 inhibition	+	0.8158	81.58%
CYP inhibitory promiscuity	-	0.6992	69.92%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6088	60.88%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.8037	80.37%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7122	71.22%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.5309	53.09%
skin sensitisation	-	0.9043	90.43%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.5116	51.16%
Acute Oral Toxicity (c)	III	0.5890	58.90%
Estrogen receptor binding	-	0.5802	58.02%
Androgen receptor binding	+	0.6956	69.56%
Thyroid receptor binding	+	0.8262	82.62%
Glucocorticoid receptor binding	+	0.8510	85.10%
Aromatase binding	+	0.8235	82.35%
PPAR gamma	+	0.7672	76.72%
Honey bee toxicity	-	0.6510	65.10%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.4864	48.64%

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%
CHEMBL4040	P28482	MAP kinase ERK2	99.94%	83.82%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.65%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.48%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	98.85%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	98.41%	88.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.23%	91.11%
CHEMBL333	P08253	Matrix metalloproteinase-2	97.74%	96.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.59%	95.56%
CHEMBL3837	P07711	Cathepsin L	97.50%	96.61%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	96.32%	91.81%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.92%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.52%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.36%	85.14%
CHEMBL3524	P56524	Histone deacetylase 4	95.15%	92.97%
CHEMBL1255126	O15151	Protein Mdm4	95.00%	90.20%
CHEMBL1951	P21397	Monoamine oxidase A	94.82%	91.49%
CHEMBL1801	P00747	Plasminogen	93.85%	92.44%
CHEMBL4644	P41968	Melanocortin receptor 3	93.20%	99.52%
CHEMBL2535	P11166	Glucose transporter	91.73%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.76%	99.15%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	90.65%	91.43%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.38%	97.23%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	90.22%	88.42%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.03%	99.18%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.85%	95.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.61%	82.38%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	88.85%	96.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.66%	93.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.54%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.50%	89.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	88.46%	90.24%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	88.45%	99.09%
CHEMBL1293287	P14735	Insulin-degrading enzyme	88.36%	88.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.17%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.15%	99.17%
CHEMBL259	P32245	Melanocortin receptor 4	88.08%	95.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.83%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.68%	96.90%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	87.02%	92.67%
CHEMBL4447	Q9Y337	Kallikrein 5	86.70%	87.50%
CHEMBL321	P14780	Matrix metalloproteinase 9	86.51%	92.12%
CHEMBL255	P29275	Adenosine A2b receptor	86.44%	98.59%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	86.42%	95.42%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.22%	90.93%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.04%	98.05%
CHEMBL4071	P08311	Cathepsin G	85.84%	94.64%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.00%	94.66%
CHEMBL4208	P20618	Proteasome component C5	84.73%	90.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.00%	91.71%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	82.71%	96.69%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.02%	95.00%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.60%	100.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.32%	96.39%
CHEMBL3384	Q16512	Protein kinase N1	81.31%	80.71%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.29%	96.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.60%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.55%	96.03%
CHEMBL1795185	Q58F21	Bromodomain testis-specific protein	80.45%	89.76%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162863818
• LOTUS: LTS0064672
• wikiData: Q104196900