Lacticin 481

Details

• Internal ID: a1362874-29c5-4191-8399-7ee08dd12268
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[(8Z)-29,35-bis(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-11,17-dibenzyl-45-butan-2-yl-53-(2-carboxyethyl)-42-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-8-ethylidene-50-(1H-imidazol-4-ylmethyl)-23-(1H-indol-3-ylmethyl)-41-methyl-32-(2-methylsulfanylethyl)-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecaoxo-14-propan-2-yl-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecazatricyclo[36.9.8.65,26]henhexacontane-59-carbonyl]amino]-3-hydroxypropanoic acid
• InChI: InChI=1S/C127H182N36O35S4/c1-12-63(8)101(161-123(193)99(61(4)5)159-97(171)51-138-105(175)85(52-164)141-96(170)50-136-95(169)49-137-104(174)72(129)30-23-24-37-128)124(194)152-82(43-70-48-134-60-140-70)116(186)163-103-65(10)202-58-91-121(191)150-83(44-93(131)167)113(183)145-77(36-38-199-11)109(179)149-84(45-94(132)168)114(184)155-87-54-200-55-88(119(189)153-86(53-165)127(197)198)156-120(190)89(56-201-57-90(158-125(195)102(64(9)13-2)162-126(103)196)118(188)148-81(42-69-47-133-59-139-69)112(182)144-76(108(178)157-91)33-35-98(172)173)154-106(176)73(14-3)142-110(180)78(39-66-25-17-15-18-26-66)151-122(192)100(62(6)7)160-115(185)79(40-67-27-19-16-20-28-67)146-107(177)75(32-34-92(130)166)143-111(181)80(147-117(87)187)41-68-46-135-74-31-22-21-29-71(68)74/h14-22,25-29,31,46-48,59-65,72,75-91,99-103,135,164-165H,12-13,23-24,30,32-45,49-58,128-129H2,1-11H3,(H2,130,166)(H2,131,167)(H2,132,168)(H,133,139)(H,134,140)(H,136,169)(H,137,174)(H,138,175)(H,141,170)(H,142,180)(H,143,181)(H,144,182)(H,145,183)(H,146,177)(H,147,187)(H,148,188)(H,149,179)(H,150,191)(H,151,192)(H,152,194)(H,153,189)(H,154,176)(H,155,184)(H,156,190)(H,157,178)(H,158,195)(H,159,171)(H,160,185)(H,161,193)(H,162,196)(H,163,186)(H,172,173)(H,197,198)/b73-14-
• InChI Key: VIEVUPYQRUJFFA-XFKIZFQISA-N
• Popularity: 123 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂₇H₁₈₂N₃₆O₃₅S₄
• Molecular Weight: 2901.30 g/mol
• Exact Mass: 2900.2484712 g/mol
• Topological Polar Surface Area (TPSA): 1230.00 Ų
• XlogP: -10.50
• Atomic LogP (AlogP): -11.65
• H-Bond Acceptor: 41
• H-Bond Donor: 38
• Rotatable Bonds: 54

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9301	93.01%
Caco-2	-	0.8573	85.73%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4323	43.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7996	79.96%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.8074	80.74%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9665	96.65%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.8690	86.90%
CYP3A4 substrate	+	0.7648	76.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8531	85.31%
CYP3A4 inhibition	-	0.8610	86.10%
CYP2C9 inhibition	-	0.7491	74.91%
CYP2C19 inhibition	-	0.7516	75.16%
CYP2D6 inhibition	-	0.9024	90.24%
CYP1A2 inhibition	-	0.8238	82.38%
CYP2C8 inhibition	+	0.8661	86.61%
CYP inhibitory promiscuity	-	0.8754	87.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5761	57.61%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.8951	89.51%
Skin irritation	-	0.7592	75.92%
Skin corrosion	-	0.9195	91.95%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7266	72.66%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8408	84.08%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8076	80.76%
Acute Oral Toxicity (c)	III	0.5891	58.91%
Estrogen receptor binding	-	0.6466	64.66%
Androgen receptor binding	+	0.7631	76.31%
Thyroid receptor binding	+	0.8424	84.24%
Glucocorticoid receptor binding	+	0.8688	86.88%
Aromatase binding	+	0.8383	83.83%
PPAR gamma	+	0.7956	79.56%
Honey bee toxicity	-	0.5979	59.79%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9675	96.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.98%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.92%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.79%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	99.62%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.52%	96.09%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	99.47%	88.42%
CHEMBL236	P41143	Delta opioid receptor	99.37%	99.35%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.06%	97.64%
CHEMBL3837	P07711	Cathepsin L	98.84%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.68%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.36%	97.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	98.03%	90.08%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.67%	93.10%
CHEMBL3310	Q96DB2	Histone deacetylase 11	97.41%	88.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	97.29%	94.62%
CHEMBL1293287	P14735	Insulin-degrading enzyme	97.21%	88.10%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	96.86%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.80%	96.47%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.60%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.21%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	96.19%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	95.12%	90.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	95.07%	98.05%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	95.01%	94.08%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	95.01%	95.71%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.57%	94.66%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.30%	97.09%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	94.24%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.88%	94.45%
CHEMBL2514	O95665	Neurotensin receptor 2	93.79%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	92.79%	95.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.46%	99.23%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	92.09%	96.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.99%	94.23%
CHEMBL233	P35372	Mu opioid receptor	91.81%	97.93%
CHEMBL255	P29275	Adenosine A2b receptor	91.25%	98.59%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.27%	82.69%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	89.79%	82.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.16%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.90%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	88.34%	95.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.25%	93.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	88.21%	96.31%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.82%	95.00%
CHEMBL1829	O15379	Histone deacetylase 3	87.76%	95.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.08%	97.21%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.08%	96.25%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.03%	82.38%
CHEMBL4801	P29466	Caspase-1	86.77%	96.85%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.61%	85.14%
CHEMBL2535	P11166	Glucose transporter	86.24%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.95%	95.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.35%	92.32%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.82%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.71%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.63%	91.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.46%	95.83%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.15%	97.14%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	83.75%	100.00%
CHEMBL1949	P62937	Cyclophilin A	83.48%	98.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.30%	99.15%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	83.18%	89.33%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.99%	94.97%
CHEMBL4071	P08311	Cathepsin G	82.68%	94.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.40%	90.71%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	82.24%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.21%	94.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.36%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.05%	95.89%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	81.04%	90.71%
CHEMBL3891	P07384	Calpain 1	80.69%	93.04%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.17%	96.00%
CHEMBL259	P32245	Melanocortin receptor 4	80.05%	95.38%
CHEMBL202	P00374	Dihydrofolate reductase	80.04%	89.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587345
• LOTUS: LTS0172084
• wikiData: Q105286805