4-[[2-[(2-Amino-1-hydroxypropylidene)amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[1-[1-[1-[5-carbamimidamido-1-[1-[1-[1-[1-[1-[1-[1-[1-[1-(4-carbamimidamido-1-carboxybutyl)imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxypentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-5-hydroxypentanoic acid

Details

• Internal ID: d07fe3a1-dc43-4e4a-b57c-8d3973ca8759
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 4-[[2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[1-[1-[1-[5-carbamimidamido-1-[1-[1-[1-[1-[1-[1-[1-[1-[1-(4-carbamimidamido-1-carboxybutyl)imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxypentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-5-hydroxypentanoic acid
• SMILES (Canonical): CCC(C)C(C(=NC(CC1=CC=C(C=C1)O)C(=NC(CC2=CC=CC=C2)C(=NC(CO)C(=NC(CC3=CC=CC=C3)C(=NC(CCC(=N)O)C(=NC(CCCNC(=N)N)C(=NC(CC4=CC=CC=C4)C(=NC(CC(=N)O)C(=NC(CCC(=O)O)C(=NC(C(C)O)C(=NC(CC(=N)O)C(=NC(CC(C)C)C(=NC(C(C)CC)C(=NC(CC(C)C)C(=NC(CCC(=N)O)C(=NC(CCCNC(=N)N)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(CCC(=O)O)N=C(C(CC(=N)O)N=C(C(C)N)O)O)O
• SMILES (Isomeric): CCC(C)C(C(=NC(CC1=CC=C(C=C1)O)C(=NC(CC2=CC=CC=C2)C(=NC(CO)C(=NC(CC3=CC=CC=C3)C(=NC(CCC(=N)O)C(=NC(CCCNC(=N)N)C(=NC(CC4=CC=CC=C4)C(=NC(CC(=N)O)C(=NC(CCC(=O)O)C(=NC(C(C)O)C(=NC(CC(=N)O)C(=NC(CC(C)C)C(=NC(C(C)CC)C(=NC(CC(C)C)C(=NC(CCC(=N)O)C(=NC(CCCNC(=N)N)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(CCC(=O)O)N=C(C(CC(=N)O)N=C(C(C)N)O)O)O
• InChI: InChI=1S/C114H171N31O33/c1-11-58(7)90(143-97(162)70(38-42-88(154)155)130-104(169)79(52-85(118)151)133-93(158)60(9)115)110(175)140-78(51-65-32-34-66(148)35-33-65)102(167)136-77(50-64-28-20-15-21-29-64)103(168)142-82(55-146)108(173)137-75(48-62-24-16-13-17-25-62)100(165)129-68(36-40-83(116)149)95(160)127-67(30-22-44-125-113(121)122)94(159)135-76(49-63-26-18-14-19-27-63)101(166)138-80(53-86(119)152)105(170)131-71(39-43-89(156)157)98(163)145-92(61(10)147)111(176)141-81(54-87(120)153)106(171)134-74(47-57(5)6)107(172)144-91(59(8)12-2)109(174)139-73(46-56(3)4)99(164)128-69(37-41-84(117)150)96(161)132-72(112(177)178)31-23-45-126-114(123)124/h13-21,24-29,32-35,56-61,67-82,90-92,146-148H,11-12,22-23,30-31,36-55,115H2,1-10H3,(H2,116,149)(H2,117,150)(H2,118,151)(H2,119,152)(H2,120,153)(H,127,160)(H,128,164)(H,129,165)(H,130,169)(H,131,170)(H,132,161)(H,133,158)(H,134,171)(H,135,159)(H,136,167)(H,137,173)(H,138,166)(H,139,174)(H,140,175)(H,141,176)(H,142,168)(H,143,162)(H,144,172)(H,145,163)(H,154,155)(H,156,157)(H,177,178)(H4,121,122,125)(H4,123,124,126)
• InChI Key: PAGGRBGJJBTXFJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁₄H₁₇₁N₃₁O₃₃
• Molecular Weight: 2503.80 g/mol
• Exact Mass: 2503.2689119 g/mol
• Topological Polar Surface Area (TPSA): 1160.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 11.49
• H-Bond Acceptor: 33
• H-Bond Donor: 42
• Rotatable Bonds: 83

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8739	87.39%
Caco-2	-	0.8565	85.65%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6419	64.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8211	82.11%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9504	95.04%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.8475	84.75%
CYP3A4 substrate	+	0.6945	69.45%
CYP2C9 substrate	-	0.5898	58.98%
CYP2D6 substrate	-	0.7698	76.98%
CYP3A4 inhibition	-	0.8054	80.54%
CYP2C9 inhibition	-	0.8230	82.30%
CYP2C19 inhibition	-	0.7297	72.97%
CYP2D6 inhibition	-	0.8625	86.25%
CYP1A2 inhibition	-	0.8347	83.47%
CYP2C8 inhibition	+	0.7563	75.63%
CYP inhibitory promiscuity	-	0.9268	92.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8111	81.11%
Carcinogenicity (trinary)	Non-required	0.6272	62.72%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.8952	89.52%
Skin irritation	-	0.7939	79.39%
Skin corrosion	-	0.9318	93.18%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7269	72.69%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.6019	60.19%
skin sensitisation	-	0.8517	85.17%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.9293	92.93%
Acute Oral Toxicity (c)	III	0.6492	64.92%
Estrogen receptor binding	-	0.6291	62.91%
Androgen receptor binding	+	0.7883	78.83%
Thyroid receptor binding	+	0.8383	83.83%
Glucocorticoid receptor binding	+	0.8656	86.56%
Aromatase binding	+	0.8190	81.90%
PPAR gamma	+	0.7985	79.85%
Honey bee toxicity	-	0.7649	76.49%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7407	74.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.97%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	98.13%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.96%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.22%	91.11%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	95.96%	85.00%
CHEMBL221	P23219	Cyclooxygenase-1	95.66%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.62%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.89%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.76%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.28%	97.29%
CHEMBL2535	P11166	Glucose transporter	93.27%	98.75%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.19%	91.81%
CHEMBL2514	O95665	Neurotensin receptor 2	92.26%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.78%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.26%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.76%	94.45%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	88.16%	97.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.82%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.66%	94.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.63%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.47%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	84.75%	83.82%
CHEMBL1293287	P14735	Insulin-degrading enzyme	83.87%	88.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.22%	97.23%
CHEMBL256	P0DMS8	Adenosine A3 receptor	82.82%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.58%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.39%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.20%	91.19%

Plants that contains it

• Phaseolus vulgaris

Cross-Links

• PubChem: 163195991
• LOTUS: LTS0008013
• wikiData: Q105204511