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(7-OH)-OH

Details

• Internal ID: fb338386-d12d-48f4-b7c0-eb7edc797650
• 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-(7-hydroxy-1H-indol-3-yl)propanoic acid
• InChI: InChI=1S/C103H115N23O25/c1-53(128)88-101(148)124-80(51-127)102(149)126-33-13-23-81(126)100(147)122-78(44-85(134)109-49-86(135)113-76(42-83(104)132)97(144)118-74(39-59-46-108-68-22-11-9-19-65(59)68)96(143)120-75(41-61-48-106-52-112-61)90(137)111-50-87(136)125-88)99(146)119-73(38-58-45-107-67-21-10-8-18-64(58)67)95(142)116-69(34-54-14-4-2-5-15-54)91(138)114-70(35-55-16-6-3-7-17-55)93(140)121-77(43-84(105)133)98(145)117-71(36-56-25-29-62(129)30-26-56)92(139)115-72(37-57-27-31-63(130)32-28-57)94(141)123-79(103(150)151)40-60-47-110-89-66(60)20-12-24-82(89)131/h2-12,14-22,24-32,45-48,52-53,69-81,88,107-108,110,127-131H,13,23,33-44,49-51H2,1H3,(H2,104,132)(H2,105,133)(H,106,112)(H,109,134)(H,111,137)(H,113,135)(H,114,138)(H,115,139)(H,116,142)(H,117,145)(H,118,144)(H,119,146)(H,120,143)(H,121,140)(H,122,147)(H,123,141)(H,124,148)(H,125,136)(H,150,151)
• InChI Key: JHNVFWSVMMAWSD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀₃H₁₁₅N₂₃O₂₅
• Molecular Weight: 2075.20 g/mol
• Exact Mass: 2074.84680108 g/mol
• Topological Polar Surface Area (TPSA): 757.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): -3.65
• H-Bond Acceptor: 25
• H-Bond Donor: 27
• 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	-	0.8611	86.11%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5003	50.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8177	81.77%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9209	92.09%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9576	95.76%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8809	88.09%
CYP3A4 substrate	+	0.7640	76.40%
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	+	0.8344	83.44%
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	+	0.7119	71.19%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.5434	54.34%
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	+	0.5907	59.07%
Acute Oral Toxicity (c)	III	0.5890	58.90%
Estrogen receptor binding	-	0.5867	58.67%
Androgen receptor binding	+	0.7107	71.07%
Thyroid receptor binding	+	0.8250	82.50%
Glucocorticoid receptor binding	+	0.8498	84.98%
Aromatase binding	+	0.8225	82.25%
PPAR gamma	+	0.7672	76.72%
Honey bee toxicity	-	0.6397	63.97%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
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	99.97%	83.82%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.64%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.57%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	99.14%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	98.70%	88.56%
CHEMBL3837	P07711	Cathepsin L	98.48%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.08%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.34%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	97.30%	90.20%
CHEMBL5608	Q16288	NT-3 growth factor receptor	97.09%	95.89%
CHEMBL333	P08253	Matrix metalloproteinase-2	96.96%	96.31%
CHEMBL1951	P21397	Monoamine oxidase A	96.71%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.29%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.90%	85.14%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.22%	91.81%
CHEMBL3524	P56524	Histone deacetylase 4	95.03%	92.97%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.98%	97.23%
CHEMBL2535	P11166	Glucose transporter	93.93%	98.75%
CHEMBL5203	P33316	dUTP pyrophosphatase	93.59%	99.18%
CHEMBL1801	P00747	Plasminogen	92.69%	92.44%
CHEMBL4644	P41968	Melanocortin receptor 3	92.57%	99.52%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.28%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.91%	95.50%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.86%	90.24%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	91.47%	88.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.65%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.59%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.05%	82.38%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	89.93%	96.11%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	89.81%	95.42%
CHEMBL259	P32245	Melanocortin receptor 4	89.62%	95.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.48%	99.17%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	89.38%	99.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.36%	89.00%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	89.36%	96.69%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.25%	95.56%
CHEMBL1293287	P14735	Insulin-degrading enzyme	89.07%	88.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.83%	98.05%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	87.87%	91.43%
CHEMBL1937	Q92769	Histone deacetylase 2	87.82%	94.75%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	86.46%	96.39%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.40%	96.90%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	85.85%	92.67%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	85.45%	96.67%
CHEMBL321	P14780	Matrix metalloproteinase 9	85.38%	92.12%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.16%	90.93%
CHEMBL5805	Q9NR97	Toll-like receptor 8	85.07%	96.25%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.79%	91.71%
CHEMBL4447	Q9Y337	Kallikrein 5	84.64%	87.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.59%	95.83%
CHEMBL4071	P08311	Cathepsin G	84.12%	94.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.88%	94.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.84%	82.86%
CHEMBL1795185	Q58F21	Bromodomain testis-specific protein	83.50%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.49%	86.33%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	83.24%	98.24%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.57%	100.00%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.01%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.45%	97.14%
CHEMBL2514	O95665	Neurotensin receptor 2	81.29%	100.00%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	81.15%	90.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.74%	83.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163061240
• LOTUS: LTS0163108
• wikiData: Q104169542