(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[(2-amino-1-hydroxyethylidene)amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-3-hydroxypropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-3-methylbutanoic acid

Details

• Internal ID: 483e52e8-6675-4985-8e91-172baf9e6c38
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[(2-amino-1-hydroxyethylidene)amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-3-hydroxypropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-3-methylbutanoic acid
• InChI: InChI=1S/C98H160N34O24/c1-6-53(4)75(86(147)116-58(20-9-35-110-95(101)102)77(138)124-74(52(2)3)94(155)156)125-84(145)71-28-17-41-129(71)90(151)61(22-11-37-112-97(105)106)118-81(142)68-25-15-43-131(68)92(153)64(46-56-48-109-51-114-56)121-79(140)65(49-133)122-87(148)76(54(5)135)126-85(146)72-29-18-42-130(72)91(152)62(23-12-38-113-98(107)108)119-82(143)69-26-16-44-132(69)93(154)66(50-134)123-78(139)63(45-55-30-32-57(136)33-31-55)120-83(144)70-27-14-40-128(70)89(150)60(21-10-36-111-96(103)104)117-80(141)67-24-13-39-127(67)88(149)59(19-7-8-34-99)115-73(137)47-100/h30-33,48,51-54,58-72,74-76,133-136H,6-29,34-47,49-50,99-100H2,1-5H3,(H,109,114)(H,115,137)(H,116,147)(H,117,141)(H,118,142)(H,119,143)(H,120,144)(H,121,140)(H,122,148)(H,123,139)(H,124,138)(H,125,145)(H,126,146)(H,155,156)(H4,101,102,110)(H4,103,104,111)(H4,105,106,112)(H4,107,108,113)/t53-,54+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,74-,75-,76-/m0/s1
• InChI Key: NRRWQFGMQBIGRJ-AXGRSTHOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₈H₁₆₀N₃₄O₂₄
• Molecular Weight: 2198.50 g/mol
• Exact Mass: 2198.2378269 g/mol
• Topological Polar Surface Area (TPSA): 959.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): 0.04
• H-Bond Acceptor: 30
• H-Bond Donor: 32
• Rotatable Bonds: 61

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8921	89.21%
Caco-2	-	0.8572	85.72%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4696	46.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8105	81.05%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.9627	96.27%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.8616	86.16%
CYP3A4 substrate	+	0.7298	72.98%
CYP2C9 substrate	+	0.5856	58.56%
CYP2D6 substrate	-	0.8247	82.47%
CYP3A4 inhibition	-	0.8239	82.39%
CYP2C9 inhibition	-	0.8872	88.72%
CYP2C19 inhibition	-	0.8335	83.35%
CYP2D6 inhibition	-	0.8975	89.75%
CYP1A2 inhibition	-	0.8531	85.31%
CYP2C8 inhibition	+	0.8088	80.88%
CYP inhibitory promiscuity	-	0.9586	95.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5802	58.02%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.8952	89.52%
Skin irritation	-	0.7749	77.49%
Skin corrosion	-	0.9267	92.67%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7151	71.51%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5841	58.41%
skin sensitisation	-	0.8540	85.40%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.9695	96.95%
Acute Oral Toxicity (c)	III	0.5255	52.55%
Estrogen receptor binding	-	0.6293	62.93%
Androgen receptor binding	+	0.7810	78.10%
Thyroid receptor binding	+	0.8311	83.11%
Glucocorticoid receptor binding	+	0.8604	86.04%
Aromatase binding	+	0.8335	83.35%
PPAR gamma	+	0.7940	79.40%
Honey bee toxicity	-	0.7031	70.31%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7916	79.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.58%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.16%	94.45%
CHEMBL2514	O95665	Neurotensin receptor 2	97.94%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	97.76%	85.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	97.34%	91.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.81%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.14%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.34%	97.09%
CHEMBL2535	P11166	Glucose transporter	93.50%	98.75%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.28%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.26%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.14%	90.71%
CHEMBL4581	P52732	Kinesin-like protein 1	92.39%	93.18%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.86%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.70%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.33%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.62%	90.24%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	89.89%	88.33%
CHEMBL1255126	O15151	Protein Mdm4	89.64%	90.20%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.98%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.58%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.37%	94.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.63%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.60%	91.81%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.43%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.53%	93.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.31%	95.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.22%	97.25%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	84.18%	88.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.86%	96.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.56%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.24%	96.90%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.89%	96.21%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	82.51%	96.28%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.49%	95.50%
CHEMBL4040	P28482	MAP kinase ERK2	82.36%	83.82%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.18%	96.33%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	82.00%	96.67%
CHEMBL255	P29275	Adenosine A2b receptor	81.54%	98.59%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.86%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.63%	85.14%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.17%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102293819
• LOTUS: LTS0243294
• wikiData: Q83033507