Enterocin CRL 35

Details

• Internal ID: 2ebcebb1-fba3-4199-8185-de4337f8a9be
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[(3R)-2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanediamide
• SMILES (Canonical): CC(C)CC(C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCN)N
• SMILES (Isomeric): C[C@H](C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCN)N)O
• InChI: InChI=1S/C51H78N14O15/c1-25(2)18-34(48(77)60-33(44(56)73)21-38(54)69)63-51(80)43(27(5)66)65-50(79)42(26(3)4)64-41(72)24-58-47(76)37(22-39(55)70)59-40(71)23-57-46(75)35(19-28-9-13-30(67)14-10-28)62-49(78)36(20-29-11-15-31(68)16-12-29)61-45(74)32(53)8-6-7-17-52/h9-16,25-27,32-37,42-43,66-68H,6-8,17-24,52-53H2,1-5H3,(H2,54,69)(H2,55,70)(H2,56,73)(H,57,75)(H,58,76)(H,59,71)(H,60,77)(H,61,74)(H,62,78)(H,63,80)(H,64,72)(H,65,79)/t27-,32?,33?,34?,35?,36?,37?,42?,43?/m1/s1
• InChI Key: WPOKJIHVXLKXHN-OHKMYPDRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₈N₁₄O₁₅
• Molecular Weight: 1127.20 g/mol
• Exact Mass: 1126.57710784 g/mol
• Topological Polar Surface Area (TPSA): 504.00 Ų
• XlogP: -3.60
• Atomic LogP (AlogP): -5.72
• H-Bond Acceptor: 17
• H-Bond Donor: 17
• Rotatable Bonds: 35

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8940	89.40%
Caco-2	-	0.8667	86.67%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6774	67.74%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8879	88.79%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9666	96.66%
P-glycoprotein inhibitior	+	0.7427	74.27%
P-glycoprotein substrate	+	0.8697	86.97%
CYP3A4 substrate	+	0.6784	67.84%
CYP2C9 substrate	-	0.8036	80.36%
CYP2D6 substrate	-	0.7419	74.19%
CYP3A4 inhibition	-	0.7102	71.02%
CYP2C9 inhibition	-	0.8937	89.37%
CYP2C19 inhibition	-	0.7464	74.64%
CYP2D6 inhibition	-	0.7958	79.58%
CYP1A2 inhibition	-	0.9196	91.96%
CYP2C8 inhibition	+	0.6129	61.29%
CYP inhibitory promiscuity	-	0.9383	93.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6674	66.74%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8971	89.71%
Skin irritation	-	0.8121	81.21%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6794	67.94%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.9038	90.38%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7929	79.29%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5983	59.83%
Acute Oral Toxicity (c)	III	0.7296	72.96%
Estrogen receptor binding	+	0.7390	73.90%
Androgen receptor binding	+	0.7790	77.90%
Thyroid receptor binding	+	0.5751	57.51%
Glucocorticoid receptor binding	+	0.6226	62.26%
Aromatase binding	+	0.6611	66.11%
PPAR gamma	+	0.7119	71.19%
Honey bee toxicity	-	0.8494	84.94%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8224	82.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.94%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.20%	97.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	99.11%	97.21%
CHEMBL1255126	O15151	Protein Mdm4	98.59%	90.20%
CHEMBL236	P41143	Delta opioid receptor	98.36%	99.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.33%	91.11%
CHEMBL2514	O95665	Neurotensin receptor 2	97.45%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.35%	96.09%
CHEMBL3837	P07711	Cathepsin L	97.12%	96.61%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	96.82%	98.94%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.34%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.17%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.11%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.40%	93.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.34%	93.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	94.94%	98.05%
CHEMBL3176	O43603	Galanin receptor 2	94.24%	98.89%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.80%	96.67%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	93.43%	85.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.10%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.30%	96.95%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	92.10%	89.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.99%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	90.95%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.12%	95.50%
CHEMBL2535	P11166	Glucose transporter	89.23%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.80%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.47%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.10%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.84%	96.00%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	87.45%	100.00%
CHEMBL2163183	Q9NXA8	NAD-dependent protein deacylase sirtuin-5, mitochondrial	87.25%	96.53%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.87%	82.86%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	86.61%	95.52%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.42%	98.33%
CHEMBL4581	P52732	Kinesin-like protein 1	86.14%	93.18%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.65%	89.50%
CHEMBL3018	Q9Y5Y6	Matriptase	84.40%	98.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	84.32%	96.67%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	83.66%	96.28%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.47%	96.90%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.44%	85.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.32%	95.56%
CHEMBL3891	P07384	Calpain 1	83.26%	93.04%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.88%	100.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	82.58%	91.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.75%	91.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.59%	99.15%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	81.07%	83.14%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.85%	83.10%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.52%	97.14%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.36%	96.37%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586357
• LOTUS: LTS0268953
• wikiData: Q77504884