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Emerimicin IV

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID b79e9be7-7621-4e1d-813b-6a74e8d8ea9a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2R)-2-[[(2S,4R)-1-[2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[2-[[2-[[(2R)-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-[(2R)-1-[(2S,4S)-4-hydroxy-2-[[1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C77H120N16O19/c1-20-77(19,70(112)93-40-49(97)37-54(93)62(104)87-71(7,8)64(106)81-47(41-94)34-45-27-23-21-24-28-45)88-58(100)50(31-32-55(78)98)83-61(103)53-36-48(96)39-92(53)69(111)76(17,18)91-67(109)74(13,14)85-59(101)51(33-42(2)3)82-56(99)38-79-63(105)57(43(4)5)84-65(107)72(9,10)89-68(110)75(15,16)90-66(108)73(11,12)86-60(102)52(80-44(6)95)35-46-29-25-22-26-30-46/h21-30,42-43,47-54,57,94,96-97H,20,31-41H2,1-19H3,(H2,78,98)(H,79,105)(H,80,95)(H,81,106)(H,82,99)(H,83,103)(H,84,107)(H,85,101)(H,86,102)(H,87,104)(H,88,100)(H,89,110)(H,90,108)(H,91,109)/t47-,48-,49+,50-,51-,52-,53+,54+,57-,77-/m1/s1
InChI Key LSJHBSMFQYTUER-AWPSBPSCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C77H120N16O19
Molecular Weight 1573.90 g/mol
Exact Mass 1572.89156566 g/mol
Topological Polar Surface Area (TPSA) 523.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -2.43
H-Bond Acceptor 19
H-Bond Donor 17
Rotatable Bonds 39

Synonyms

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RefChem:136649
52931-43-8
(2R)-2-(((2S,4R)-1-(2-((2-(((2R)-2-((2-(((2R)-2-((2-((2-((2-(((2R)-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-((2R)-1-((2S,4S)-4-hydroxy-2-((1-(((2R)-1-hydroxy-3-phenylpropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)carbamoyl)pyrrolidin-1-yl)-2-methyl-1-oxobutan-2-yl)pentanediamide
(2R)-2-[[(2S,4R)-1-[2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[2-[[2-[[(2R)-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-[(2R)-1-[(2S,4S)-4-hydroxy-2-[[1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
(2S)-2-(((2S,4R)-1-(2-((2-(((2S)-2-((2-(((2S)-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-((2S,4R)-4-hydroxy-2-((1-(((2S)-1-hydroxy-3-phenylpropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)carbamoyl)pyrrolidin-1-yl)-2-methyl-1-oxobutan-2-yl)pentanediamide
(2S)-2-[[(2S,4R)-1-[2-[[2-[[(2S)-2-[[2-[[(2S)-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-[(2S,4R)-4-hydroxy-2-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
CHEBI:225215

2D Structure

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2D Structure of Emerimicin IV

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8802 88.02%
Caco-2 - 0.8619 86.19%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.5510 55.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8442 84.42%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9767 97.67%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8774 87.74%
CYP3A4 substrate + 0.7456 74.56%
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 + 0.6835 68.35%
CYP inhibitory promiscuity - 0.9258 92.58%
UGT catelyzed + 0.6000 60.00%
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 - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7206 72.06%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5282 52.82%
skin sensitisation - 0.8903 89.03%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8556 85.56%
Acute Oral Toxicity (c) III 0.6509 65.09%
Estrogen receptor binding - 0.5439 54.39%
Androgen receptor binding + 0.7665 76.65%
Thyroid receptor binding + 0.7682 76.82%
Glucocorticoid receptor binding + 0.8417 84.17%
Aromatase binding + 0.8034 80.34%
PPAR gamma + 0.7812 78.12%
Honey bee toxicity - 0.7247 72.47%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8535 85.35%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.95% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.79% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 99.16% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.78% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 97.19% 97.14%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.95% 98.33%
CHEMBL220 P22303 Acetylcholinesterase 96.84% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.49% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.85% 91.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 94.15% 97.23%
CHEMBL340 P08684 Cytochrome P450 3A4 93.44% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.35% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.15% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 92.02% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.19% 93.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 91.14% 89.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.51% 95.50%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 90.40% 98.94%
CHEMBL259 P32245 Melanocortin receptor 4 89.89% 95.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.63% 97.64%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 89.10% 97.50%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 88.88% 96.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.82% 100.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 88.68% 96.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.13% 100.00%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 87.71% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.41% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.91% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.43% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.26% 96.00%
CHEMBL3891 P07384 Calpain 1 86.17% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.14% 97.25%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.72% 88.42%
CHEMBL5028 O14672 ADAM10 85.35% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.03% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.49% 95.89%
CHEMBL236 P41143 Delta opioid receptor 84.30% 99.35%
CHEMBL2535 P11166 Glucose transporter 84.10% 98.75%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.02% 94.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.76% 96.47%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 83.63% 92.80%
CHEMBL4801 P29466 Caspase-1 82.60% 96.85%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.45% 96.90%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.83% 97.29%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.74% 86.67%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.26% 85.11%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.20% 96.37%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.81% 94.23%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 80.54% 81.29%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.36% 89.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139589342
LOTUS LTS0188214
wikiData Q105156578