Emerimicin III

Details

• Internal ID: 4b146f75-4d68-44a7-ac72-feba35b62561
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2R)-2-[[(2S,4R)-1-[2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
• InChI: InChI=1S/C76H118N16O19/c1-19-76(18,70(111)92-39-49(96)35-53(92)62(103)79-43(6)58(99)81-47(40-93)33-45-26-22-20-23-27-45)87-59(100)50(30-31-55(77)97)83-63(104)54-36-48(95)38-91(54)69(110)75(16,17)90-67(108)73(12,13)85-60(101)51(32-41(2)3)82-56(98)37-78-64(105)57(42(4)5)84-65(106)71(8,9)88-68(109)74(14,15)89-66(107)72(10,11)86-61(102)52(80-44(7)94)34-46-28-24-21-25-29-46/h20-29,41-43,47-54,57,93,95-96H,19,30-40H2,1-18H3,(H2,77,97)(H,78,105)(H,79,103)(H,80,94)(H,81,99)(H,82,98)(H,83,104)(H,84,106)(H,85,101)(H,86,102)(H,87,100)(H,88,109)(H,89,107)(H,90,108)/t43-,47-,48+,49-,50+,51-,52-,53+,54-,57+,76-/m0/s1
• InChI Key: XGVDUVYDSSWAQF-JPVWLDROSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₆H₁₁₈N₁₆O₁₉
• Molecular Weight: 1559.80 g/mol
• Exact Mass: 1558.87591560 g/mol
• Topological Polar Surface Area (TPSA): 523.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -2.82
• H-Bond Acceptor: 19
• H-Bond Donor: 17
• Rotatable Bonds: 39

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8802	88.02%
Caco-2	-	0.8623	86.23%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5510	55.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8375	83.75%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9772	97.72%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8817	88.17%
CYP3A4 substrate	+	0.7481	74.81%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8176	81.76%
CYP3A4 inhibition	+	0.8429	84.29%
CYP2C9 inhibition	-	0.8072	80.72%
CYP2C19 inhibition	-	0.7374	73.74%
CYP2D6 inhibition	-	0.7827	78.27%
CYP1A2 inhibition	-	0.9575	95.75%
CYP2C8 inhibition	+	0.6958	69.58%
CYP inhibitory promiscuity	-	0.9258	92.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6147	61.47%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7960	79.60%
Skin corrosion	-	0.9172	91.72%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7201	72.01%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5032	50.32%
skin sensitisation	-	0.8903	89.03%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8585	85.85%
Acute Oral Toxicity (c)	III	0.6509	65.09%
Estrogen receptor binding	-	0.5423	54.23%
Androgen receptor binding	+	0.7658	76.58%
Thyroid receptor binding	+	0.7696	76.96%
Glucocorticoid receptor binding	+	0.8454	84.54%
Aromatase binding	+	0.8036	80.36%
PPAR gamma	+	0.7855	78.55%
Honey bee toxicity	-	0.7123	71.23%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8535	85.35%

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	99.78%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	99.48%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.73%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	98.11%	94.45%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.38%	97.23%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.21%	98.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	97.17%	97.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.63%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.71%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.95%	97.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.57%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	93.44%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.12%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	92.40%	100.00%
CHEMBL236	P41143	Delta opioid receptor	91.92%	99.35%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	91.74%	96.03%
CHEMBL230	P35354	Cyclooxygenase-2	91.65%	89.63%
CHEMBL259	P32245	Melanocortin receptor 4	91.21%	95.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.16%	93.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	90.80%	98.94%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	90.66%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	90.38%	89.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.94%	95.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.65%	97.64%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.43%	97.25%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	89.04%	88.42%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.98%	97.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.43%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.32%	99.17%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	87.71%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.27%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.46%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.43%	95.56%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	86.28%	92.80%
CHEMBL3891	P07384	Calpain 1	86.11%	93.04%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.85%	90.71%
CHEMBL5028	O14672	ADAM10	85.23%	97.50%
CHEMBL2535	P11166	Glucose transporter	84.62%	98.75%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	84.51%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.20%	94.08%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.86%	96.90%
CHEMBL1914	P06276	Butyrylcholinesterase	83.06%	95.00%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.88%	86.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.68%	95.83%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.26%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.03%	94.23%
CHEMBL1873	P00750	Tissue-type plasminogen activator	81.77%	93.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.75%	96.37%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.46%	81.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.00%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.69%	94.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.36%	89.50%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.16%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589343
• LOTUS: LTS0007108
• wikiData: Q105327835