Paracelsin E

Details

• Internal ID: cd4fd2aa-2860-47e6-89ec-acc2f694bc60
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-N-[1-[[1-[[1-[[2-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[[5-amino-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide
• SMILES (Canonical): CC(C)CC(C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CC(C)CC(C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C88H145N23O24/c1-44(2)40-56(101-78(133)86(20,21)107-68(123)55(35-38-60(91)116)98-63(118)46(5)93-76(131)84(16,17)105-65(120)48(7)95-77(132)85(18,19)106-64(119)47(6)94-74(129)82(12,13)103-50(9)113)69(124)108-81(10,11)73(128)92-42-61(117)104-83(14,15)75(130)96-49(8)72(127)111-39-29-32-57(111)70(125)102-62(45(3)4)71(126)109-88(24,25)80(135)110-87(22,23)79(134)100-54(34-37-59(90)115)67(122)99-53(33-36-58(89)114)66(121)97-52(43-112)41-51-30-27-26-28-31-51/h26-28,30-31,44-49,52-57,62,112H,29,32-43H2,1-25H3,(H2,89,114)(H2,90,115)(H2,91,116)(H,92,128)(H,93,131)(H,94,129)(H,95,132)(H,96,130)(H,97,121)(H,98,118)(H,99,122)(H,100,134)(H,101,133)(H,102,125)(H,103,113)(H,104,117)(H,105,120)(H,106,119)(H,107,123)(H,108,124)(H,109,126)(H,110,135)
• InChI Key: SYIILBPFSYCOFW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈₈H₁₄₅N₂₃O₂₄
• Molecular Weight: 1909.20 g/mol
• Exact Mass: 1908.08328259 g/mol
• Topological Polar Surface Area (TPSA): 723.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -6.07
• H-Bond Acceptor: 24
• H-Bond Donor: 23
• Rotatable Bonds: 53

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7874	78.74%
Caco-2	-	0.8595	85.95%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5558	55.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8470	84.70%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9555	95.55%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8751	87.51%
CYP3A4 substrate	+	0.7396	73.96%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8322	83.22%
CYP3A4 inhibition	+	0.6383	63.83%
CYP2C9 inhibition	-	0.8832	88.32%
CYP2C19 inhibition	-	0.6613	66.13%
CYP2D6 inhibition	-	0.8527	85.27%
CYP1A2 inhibition	-	0.8954	89.54%
CYP2C8 inhibition	+	0.6814	68.14%
CYP inhibitory promiscuity	-	0.9394	93.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6372	63.72%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7911	79.11%
Skin corrosion	-	0.9038	90.38%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7180	71.80%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5084	50.84%
skin sensitisation	-	0.8805	88.05%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6602	66.02%
Acute Oral Toxicity (c)	III	0.6656	66.56%
Estrogen receptor binding	-	0.5864	58.64%
Androgen receptor binding	+	0.7492	74.92%
Thyroid receptor binding	+	0.7852	78.52%
Glucocorticoid receptor binding	+	0.8342	83.42%
Aromatase binding	+	0.8114	81.14%
PPAR gamma	+	0.8024	80.24%
Honey bee toxicity	-	0.7421	74.21%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.4018	40.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.96%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.56%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.20%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.60%	93.56%
CHEMBL1914	P06276	Butyrylcholinesterase	97.42%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	97.35%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.16%	97.64%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	96.84%	98.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	95.69%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.73%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	94.41%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.31%	97.14%
CHEMBL230	P35354	Cyclooxygenase-2	94.22%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.19%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.40%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.34%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.97%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	92.89%	91.19%
CHEMBL1873	P00750	Tissue-type plasminogen activator	92.42%	93.33%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	92.29%	96.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.84%	96.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.29%	93.00%
CHEMBL4123	P30989	Neurotensin receptor 1	90.38%	96.67%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	88.73%	98.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.42%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.12%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.08%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.95%	94.45%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	87.43%	96.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.33%	95.89%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	87.17%	97.50%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	86.86%	88.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.45%	96.00%
CHEMBL237	P41145	Kappa opioid receptor	84.89%	98.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.79%	98.05%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	84.49%	92.80%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.44%	89.33%
CHEMBL5028	O14672	ADAM10	83.71%	97.50%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	81.71%	87.16%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	81.33%	83.14%
CHEMBL249	P25103	Neurokinin 1 receptor	81.04%	99.17%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	80.99%	81.29%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.80%	95.83%
CHEMBL259	P32245	Melanocortin receptor 4	80.76%	95.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.48%	100.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.38%	83.10%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.32%	97.25%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	80.16%	96.28%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588019
• LOTUS: LTS0046384
• wikiData: Q104197773