Lysocin E

Details

• Internal ID: aa11311e-8990-4c68-9567-918f2fb90502
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-[(3S,6S,9R,12R,15S,18R,21S,24R,30S,33R,36S,37R)-12-(3-amino-3-oxopropyl)-24-benzyl-6-[(2S)-butan-2-yl]-18,33-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-30-(hydroxymethyl)-36-[[(3R)-3-hydroxy-5-methylhexanoyl]amino]-9-(1H-indol-3-ylmethyl)-25,37-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34-undecazacycloheptatriacont-15-yl]propanoic acid
• InChI: InChI=1S/C75H116N20O20/c1-10-40(6)60-71(112)94-61(41(7)97)73(114)115-42(8)62(92-57(100)34-45(98)30-38(2)3)72(113)88-49(23-17-29-82-75(79)80)65(106)91-54(37-96)63(104)84-36-58(101)95(9)55(32-43-18-12-11-13-19-43)70(111)90-52(31-39(4)5)68(109)85-48(22-16-28-81-74(77)78)64(105)87-51(25-27-59(102)103)66(107)86-50(24-26-56(76)99)67(108)89-53(69(110)93-60)33-44-35-83-47-21-15-14-20-46(44)47/h11-15,18-21,35,38-42,45,48-55,60-62,83,96-98H,10,16-17,22-34,36-37H2,1-9H3,(H2,76,99)(H,84,104)(H,85,109)(H,86,107)(H,87,105)(H,88,113)(H,89,108)(H,90,111)(H,91,106)(H,92,100)(H,93,110)(H,94,112)(H,102,103)(H4,77,78,81)(H4,79,80,82)/t40-,41+,42+,45+,48+,49+,50+,51-,52-,53+,54-,55+,60-,61-,62-/m0/s1
• InChI Key: QJPVBLGWZKAQRW-BQBICWQZSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₁₁₆N₂₀O₂₀
• Molecular Weight: 1617.80 g/mol
• Exact Mass: 1616.86747617 g/mol
• Topological Polar Surface Area (TPSA): 652.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -4.81
• H-Bond Acceptor: 21
• H-Bond Donor: 21
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8001	80.01%
Caco-2	-	0.8655	86.55%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5028	50.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8080	80.80%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.6628	66.28%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9576	95.76%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8918	89.18%
CYP3A4 substrate	+	0.7543	75.43%
CYP2C9 substrate	-	0.6064	60.64%
CYP2D6 substrate	-	0.8333	83.33%
CYP3A4 inhibition	+	0.5525	55.25%
CYP2C9 inhibition	-	0.7588	75.88%
CYP2C19 inhibition	-	0.7445	74.45%
CYP2D6 inhibition	-	0.8750	87.50%
CYP1A2 inhibition	-	0.8442	84.42%
CYP2C8 inhibition	+	0.7928	79.28%
CYP inhibitory promiscuity	-	0.9378	93.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5815	58.15%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7722	77.22%
Skin corrosion	-	0.9236	92.36%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7051	70.51%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5518	55.18%
skin sensitisation	-	0.8455	84.55%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8150	81.50%
Acute Oral Toxicity (c)	III	0.5460	54.60%
Estrogen receptor binding	-	0.5113	51.13%
Androgen receptor binding	+	0.7092	70.92%
Thyroid receptor binding	+	0.7865	78.65%
Glucocorticoid receptor binding	+	0.8372	83.72%
Aromatase binding	+	0.8142	81.42%
PPAR gamma	+	0.7434	74.34%
Honey bee toxicity	-	0.6460	64.60%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7905	79.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.31%	96.09%
CHEMBL333	P08253	Matrix metalloproteinase-2	97.45%	96.31%
CHEMBL3837	P07711	Cathepsin L	96.60%	96.61%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.55%	96.47%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	96.28%	88.42%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.67%	97.64%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.42%	94.66%
CHEMBL4040	P28482	MAP kinase ERK2	95.35%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.25%	95.56%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	94.80%	85.83%
CHEMBL255	P29275	Adenosine A2b receptor	94.37%	98.59%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.36%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.13%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.45%	96.90%
CHEMBL4071	P08311	Cathepsin G	91.80%	94.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.67%	90.08%
CHEMBL2535	P11166	Glucose transporter	91.23%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.09%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.02%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	90.90%	90.17%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.94%	88.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.68%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.90%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.10%	86.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.41%	96.37%
CHEMBL4208	P20618	Proteasome component C5	82.52%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.18%	95.89%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	81.15%	96.11%
CHEMBL1949	P62937	Cyclophilin A	80.38%	98.57%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.16%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53373747
• LOTUS: LTS0175146
• wikiData: Q19605885