CID 163192118

Details

• Internal ID: 5b3bc19c-299f-4ad3-8e32-2296ddfe623a
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (3S)-4-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-6-amino-1-[2-[(2S)-1-[(2S)-2-[N-[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-5-hydroxy-5-imino-1-oxopentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxypropylidene]amino]-4-hydroxybutanoic acid
• InChI: InChI=1S/C105H185N29O32/c1-20-58(16)85(133-98(158)73(50-137)128-97(157)72(49-136)129-102(162)82(55(10)11)130-94(154)68(40-53(6)7)120-76(139)43-109)100(160)114-47-79(142)118-63(29-22-25-35-107)90(150)115-59(17)86(146)124-66(38-51(2)3)89(149)112-44-77(140)111-45-78(141)121-67(39-52(4)5)93(153)126-69(41-54(8)9)92(152)116-60(18)87(147)125-70(42-81(144)145)95(155)131-84(57(14)15)103(163)132-83(56(12)13)101(161)123-64(30-23-26-36-108)91(151)127-71(48-135)96(156)122-62(28-21-24-34-106)88(148)113-46-80(143)119-65(32-33-75(110)138)104(164)134-37-27-31-74(134)99(159)117-61(19)105(165)166/h51-74,82-85,135-137H,20-50,106-109H2,1-19H3,(H2,110,138)(H,111,140)(H,112,149)(H,113,148)(H,114,160)(H,115,150)(H,116,152)(H,117,159)(H,118,142)(H,119,143)(H,120,139)(H,121,141)(H,122,156)(H,123,161)(H,124,146)(H,125,147)(H,126,153)(H,127,151)(H,128,157)(H,129,162)(H,130,154)(H,131,155)(H,132,163)(H,133,158)(H,144,145)(H,165,166)/t58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,82-,83-,84-,85-/m0/s1
• InChI Key: CCSAPULTSKCJDO-XJKNUZCFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀₅H₁₈₅N₂₉O₃₂
• Molecular Weight: 2365.80 g/mol
• Exact Mass: 2365.3773997 g/mol
• Topological Polar Surface Area (TPSA): 1050.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 9.44
• H-Bond Acceptor: 34
• H-Bond Donor: 34
• Rotatable Bonds: 81

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6315	63.15%
Caco-2	-	0.8552	85.52%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5083	50.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8259	82.59%
OATP1B3 inhibitior	+	0.9325	93.25%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9336	93.36%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8249	82.49%
CYP3A4 substrate	+	0.7214	72.14%
CYP2C9 substrate	+	0.5824	58.24%
CYP2D6 substrate	-	0.8169	81.69%
CYP3A4 inhibition	-	0.9318	93.18%
CYP2C9 inhibition	-	0.9092	90.92%
CYP2C19 inhibition	-	0.8622	86.22%
CYP2D6 inhibition	-	0.9083	90.83%
CYP1A2 inhibition	-	0.8844	88.44%
CYP2C8 inhibition	+	0.7199	71.99%
CYP inhibitory promiscuity	-	0.9850	98.50%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6258	62.58%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7717	77.17%
Skin corrosion	-	0.9142	91.42%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7002	70.02%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5409	54.09%
skin sensitisation	-	0.8578	85.78%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8854	88.54%
Acute Oral Toxicity (c)	III	0.6021	60.21%
Estrogen receptor binding	+	0.5339	53.39%
Androgen receptor binding	+	0.7698	76.98%
Thyroid receptor binding	+	0.7556	75.56%
Glucocorticoid receptor binding	+	0.8043	80.43%
Aromatase binding	+	0.7805	78.05%
PPAR gamma	+	0.7608	76.08%
Honey bee toxicity	-	0.7267	72.67%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.4322	43.22%

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	99.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.37%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	98.30%	96.47%
CHEMBL237	P41145	Kappa opioid receptor	97.62%	98.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.26%	98.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.46%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	96.37%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.22%	93.56%
CHEMBL4581	P52732	Kinesin-like protein 1	96.18%	93.18%
CHEMBL2514	O95665	Neurotensin receptor 2	95.72%	100.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	95.14%	87.16%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.39%	94.66%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.37%	95.17%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	92.19%	99.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.08%	97.09%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	91.77%	97.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.23%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.85%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.52%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	90.49%	92.32%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	89.89%	97.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.81%	100.00%
CHEMBL3776	Q14790	Caspase-8	89.72%	97.06%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.04%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.71%	82.69%
CHEMBL274	P51681	C-C chemokine receptor type 5	88.21%	98.77%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.83%	96.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.35%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	87.32%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.28%	94.33%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	87.14%	96.11%
CHEMBL230	P35354	Cyclooxygenase-2	86.41%	89.63%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	86.27%	98.24%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.12%	96.38%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.05%	99.18%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	84.96%	97.43%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.82%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.56%	93.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	84.32%	95.52%
CHEMBL206	P03372	Estrogen receptor alpha	84.20%	97.64%
CHEMBL2593	P30419	Peptide N-myristoyltransferase 1	84.18%	93.45%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.92%	96.37%
CHEMBL2334	P42574	Caspase-3	83.67%	98.25%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.64%	98.46%
CHEMBL1873	P00750	Tissue-type plasminogen activator	83.53%	93.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.35%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.14%	95.56%
CHEMBL4071	P08311	Cathepsin G	83.06%	94.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.03%	95.89%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	82.62%	98.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.59%	92.86%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.28%	93.10%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.23%	96.25%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.86%	97.56%
CHEMBL220	P22303	Acetylcholinesterase	81.07%	94.45%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.97%	96.09%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.60%	95.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	80.46%	98.94%
CHEMBL3468	P55210	Caspase-7	80.35%	95.68%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.07%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192118
• LOTUS: LTS0203597
• wikiData: Q104953804