Ac-Tyr-Gly-Asn-Thr(1)-Met-Lys(2)-Tyr-Pro-Ser-Asp(1)-Trp-Glu(OMe)-Glu(2)-Tyr-OH

Details

• Internal ID: 1902e6d2-db1f-4645-85de-bf8f24584c0d
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[(1S,4S,7S,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES (Canonical): CC1C(C(=O)NC(C(=O)NC2CCCCNC(=O)CCC(NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)O1)NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC2=O)CC4=CC=C(C=C4)O)CO)CC5=CNC6=CC=CC=C65)CCC(=O)OC)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)O)CCSC)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC8=CC=C(C=C8)O)NC(=O)C
• SMILES (Isomeric): C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O1)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)CO)CC5=CNC6=CC=CC=C65)CCC(=O)OC)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)O)CCSC)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)C
• InChI: InChI=1S/C84H107N17O26S/c1-43-71(100-79(119)60(38-66(85)107)90-68(109)41-88-72(112)58(89-44(2)103)34-45-14-20-49(104)21-15-45)82(122)94-57(30-33-128-4)76(116)91-54-12-7-8-31-86-67(108)28-26-55(75(115)98-63(84(124)125)36-47-18-24-51(106)25-19-47)92-74(114)56(27-29-69(110)126-3)93-77(117)59(37-48-40-87-53-11-6-5-10-52(48)53)95-78(118)61(39-70(111)127-43)96-80(120)64(42-102)99-81(121)65-13-9-32-101(65)83(123)62(97-73(54)113)35-46-16-22-50(105)23-17-46/h5-6,10-11,14-25,40,43,54-65,71,87,102,104-106H,7-9,12-13,26-39,41-42H2,1-4H3,(H2,85,107)(H,86,108)(H,88,112)(H,89,103)(H,90,109)(H,91,116)(H,92,114)(H,93,117)(H,94,122)(H,95,118)(H,96,120)(H,97,113)(H,98,115)(H,99,121)(H,100,119)(H,124,125)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,71+/m1/s1
• InChI Key: YEJXJFKDCRKSRQ-LBHOYRLISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₄H₁₀₇N₁₇O₂₆S
• Molecular Weight: 1802.90 g/mol
• Exact Mass: 1801.72938776 g/mol
• Topological Polar Surface Area (TPSA): 683.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -4.43
• H-Bond Acceptor: 26
• H-Bond Donor: 21
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7001	70.01%
Caco-2	-	0.8639	86.39%
Blood Brain Barrier	-	0.9750	97.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Nucleus	0.3992	39.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7968	79.68%
OATP1B3 inhibitior	+	0.9259	92.59%
MATE1 inhibitior	-	0.8209	82.09%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9672	96.72%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8707	87.07%
CYP3A4 substrate	+	0.7641	76.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8520	85.20%
CYP3A4 inhibition	-	0.6265	62.65%
CYP2C9 inhibition	-	0.8533	85.33%
CYP2C19 inhibition	-	0.8862	88.62%
CYP2D6 inhibition	-	0.8371	83.71%
CYP1A2 inhibition	-	0.9108	91.08%
CYP2C8 inhibition	+	0.8619	86.19%
CYP inhibitory promiscuity	-	0.7664	76.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5895	58.95%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7796	77.96%
Skin corrosion	-	0.9345	93.45%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7097	70.97%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5835	58.35%
skin sensitisation	-	0.8824	88.24%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.6863	68.63%
Acute Oral Toxicity (c)	III	0.5414	54.14%
Estrogen receptor binding	-	0.5491	54.91%
Androgen receptor binding	+	0.6466	64.66%
Thyroid receptor binding	+	0.7988	79.88%
Glucocorticoid receptor binding	+	0.8431	84.31%
Aromatase binding	+	0.8210	82.10%
PPAR gamma	+	0.7659	76.59%
Honey bee toxicity	-	0.6070	60.70%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8691	86.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.99%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.95%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	98.71%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.57%	96.09%
CHEMBL259	P32245	Melanocortin receptor 4	98.45%	95.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.41%	85.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.21%	97.64%
CHEMBL4608	P33032	Melanocortin receptor 5	98.05%	97.00%
CHEMBL4644	P41968	Melanocortin receptor 3	97.86%	99.52%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	97.04%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.92%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.79%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.33%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.63%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.41%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.85%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.68%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	94.58%	91.19%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.27%	96.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	93.49%	95.83%
CHEMBL4040	P28482	MAP kinase ERK2	93.47%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.40%	95.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.38%	91.81%
CHEMBL2535	P11166	Glucose transporter	93.10%	98.75%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.07%	82.38%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.71%	88.56%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.13%	92.12%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.52%	95.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.15%	89.50%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.00%	83.10%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.66%	99.15%
CHEMBL2000	P03952	Plasma kallikrein	88.60%	93.92%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.39%	91.71%
CHEMBL333	P08253	Matrix metalloproteinase-2	88.22%	96.31%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	87.02%	96.11%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.63%	82.86%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	85.97%	96.03%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	84.86%	97.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.24%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.08%	92.94%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.75%	92.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.37%	96.90%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.76%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.56%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.55%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.26%	94.66%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.10%	100.00%
CHEMBL3891	P07384	Calpain 1	81.57%	93.04%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.54%	94.23%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.64%	98.05%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.64%	96.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.55%	93.00%

Plants that contains it

• Elsholtzia bodinieri
• Ipomoea purpurea

Cross-Links

• PubChem: 16146311
• NPASS: NPC112651