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Record Information
Version1.0
Created at2020-12-09 04:05:20 UTC
Updated at2021-07-15 16:57:04 UTC
NP-MRD IDNP0007246
Secondary Accession NumbersNone
Natural Product Identification
Common NamePropeptin-2
Provided ByNPAtlasNPAtlas Logo
Description2-{[2-({2-[(2-{[2-({2-[(2-{[2-({[15-(3-Carbamimidamidopropyl)-9-(carboxymethyl)-1,4,7,10,13,16,20,23-octahydroxy-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis[(1H-indol-3-yl)methyl]-26-oxo-3H,6H,9H,12H,15H,18H,19H,22H,25H,26H,28H,29H,30H,30aH-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-3-methylpentanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Propeptin-2 is found in Microbispora sp. It was first documented in 2007 (PMID: 17827663). Based on a literature review very few articles have been published on 2-{[2-({2-[(2-{[2-({2-[(2-{[2-({[15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-1,4,7,10,13,16,20,23-octahydroxy-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis[(1H-indol-3-yl)methyl]-26-oxo-3H,6H,9H,12H,15H,18H,19H,22H,25H,26H,28H,29H,30H,30aH-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-3-methylpentanoic acid.
Structure
Thumb
Synonyms
ValueSource
2-{[2-({2-[(2-{[2-({2-[(2-{[2-({[15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-1,4,7,10,13,16,20,23-octahydroxy-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis[(1H-indol-3-yl)methyl]-26-oxo-3H,6H,9H,12H,15H,18H,19H,22H,25H,26H,28H,29H,30H,30ah-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-3-methylpentanoateGenerator
Chemical FormulaC105H130N24O24
Average Mass2112.3390 Da
Monoisotopic Mass2110.96898 Da
IUPAC Name(2R,3S)-2-[(2R)-2-[(2R,3S)-2-[(2R)-2-(2-{2-[(2S)-2-[(2R)-2-{[(3R,6R,9R,12R,15R,30aR)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis[(1H-indol-3-yl)methyl]-1,4,7,10,13,16,20,23,26-nonaoxo-triacontahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl]formamido}-4-methylpentanamido]-3-phenylpropanamido]acetamido}acetamido)-3-(1H-imidazol-4-yl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-methylpentanoic acid
Traditional Name(2R,3S)-2-[(2R)-2-[(2R,3S)-2-[(2R)-2-(2-{2-[(2S)-2-[(2R)-2-{[(3R,6R,9R,12R,15R,30aR)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl]formamido}-4-methylpentanamido]-3-phenylpropanamido]acetamido}acetamido)-3-(1H-imidazol-4-yl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)C(CC1=CNC=N1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C1CC(=O)NCC(=O)NC(CC2=CC=C(O)C=C2)C(=O)N2CCCC2C(=O)NC(CC2=CNC3=CC=CC=C23)C(=O)NC(CC2=CNC3=CC=CC=C23)C(=O)NC(CC(O)=O)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(CCCNC(N)=N)C(=O)N1)C(C)O)C(O)=O
InChI Identifier
InChI=1S/C105H130N24O24/c1-6-57(4)89(104(152)153)127-99(147)76(41-60-21-11-8-12-22-60)126-102(150)90(58(5)130)128-100(148)79(46-65-51-108-55-115-65)116-86(135)54-113-85(134)52-114-91(139)74(40-59-19-9-7-10-20-59)120-93(141)73(39-56(2)3)119-97(145)80-47-84(133)112-53-87(136)117-82(43-62-31-35-67(132)36-32-62)103(151)129-38-18-28-83(129)101(149)125-78(45-64-50-111-71-26-16-14-24-69(64)71)96(144)122-77(44-63-49-110-70-25-15-13-23-68(63)70)95(143)124-81(48-88(137)138)98(146)121-75(42-61-29-33-66(131)34-30-61)94(142)118-72(92(140)123-80)27-17-37-109-105(106)107/h7-16,19-26,29-36,49-51,55-58,72-83,89-90,110-111,130-132H,6,17-18,27-28,37-48,52-54H2,1-5H3,(H,108,115)(H,112,133)(H,113,134)(H,114,139)(H,116,135)(H,117,136)(H,118,142)(H,119,145)(H,120,141)(H,121,146)(H,122,144)(H,123,140)(H,124,143)(H,125,149)(H,126,150)(H,127,147)(H,128,148)(H,137,138)(H,152,153)(H4,106,107,109)
InChI KeyPJLAJTRQRNGCQF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Microbispora sp.NPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Cyclic alpha peptide
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • Isoleucine or derivatives
  • Leucine or derivatives
  • Macrolactam
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • 3-alkylindole
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Indole
  • Indole or derivatives
  • Imidazolyl carboxylic acid derivative
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Substituted pyrrole
  • N-acyl-amine
  • Benzenoid
  • Fatty acyl
  • Fatty amide
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Pyrrole
  • Guanidine
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Lactam
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Carboximidamide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-5.5ChemAxon
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)11.62ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count27ChemAxon
Polar Surface Area743.36 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity557.84 m³·mol⁻¹ChemAxon
Polarizability216.14 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA003883
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78443964
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73409049
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kimura K, Yamazaki M, Sasaki N, Yamashita T, Negishi S, Nakamura T, Koshino H: Novel propeptin analog, propeptin-2, missing two amino acid residues from the propeptin C-terminus loses antibiotic potency. J Antibiot (Tokyo). 2007 Aug;60(8):519-23. doi: 10.1038/ja.2007.66. [PubMed:17827663 ]