Np mrd loader

Record Information
Version2.0
Created at2021-01-05 21:21:15 UTC
Updated at2021-07-15 17:09:52 UTC
NP-MRD IDNP0011765
Secondary Accession NumbersNone
Natural Product Identification
Common NameSungsanpin
Provided ByNPAtlasNPAtlas Logo
Description Sungsanpin is found in Streptomyces. Sungsanpin was first documented in 2013 (PMID: 23662937). Based on a literature review very few articles have been published on SUNGSANPIN.
Structure
Thumb
Synonyms
ValueSource
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S)-2-({[(3S,6S,13S,19S,22S,27as)-22-(4-aminobutyl)-13-benzyl-3-[(2S)-butan-2-yl]-1,4,8,11,14,17,20-heptahydroxy-19-(hydroxymethyl)-23-oxo-3H,6H,7H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27ah-pyrrolo[2,1-F]1,4,7,10,13,16,19,22-octaazacyclopentacosan-6-yl](hydroxy)methylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-4-methylpentanoateGenerator
Chemical FormulaC77H109N17O20
Average Mass1592.8180 Da
Monoisotopic Mass1591.80348 Da
IUPAC Name(2S)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(3S,6S,13S,19S,22S,27aS)-22-(4-aminobutyl)-13-benzyl-3-[(2S)-butan-2-yl]-19-(hydroxymethyl)-1,4,8,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-f]1,4,7,10,13,16,19,22-octaazacyclopentacosan-6-yl]formamido}-3-hydroxypropanamido]-3-phenylpropanamido]acetamido}-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido}-4-methylpentanoic acid
Traditional Name(2S)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(3S,6S,13S,19S,22S,27aS)-22-(4-aminobutyl)-13-benzyl-3-[(2S)-butan-2-yl]-19-(hydroxymethyl)-1,4,8,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-f]1,4,7,10,13,16,19,22-octaazacyclopentacosan-6-yl]formamido}-3-hydroxypropanamido]-3-phenylpropanamido]acetamido}-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido}-4-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)C[C@H](NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(C)C)C(O)=O
InChI Identifier
InChI=1S/C77H109N17O20/c1-7-44(6)65-75(111)89-55(34-61(98)80-36-62(99)84-52(31-45-19-10-8-11-20-45)66(102)81-38-64(101)85-57(39-95)71(107)86-50(25-16-17-27-78)76(112)94-28-18-26-60(94)74(110)93-65)70(106)92-58(40-96)72(108)87-53(32-46-21-12-9-13-22-46)67(103)82-37-63(100)83-51(29-42(2)3)68(104)91-59(41-97)73(109)88-54(69(105)90-56(77(113)114)30-43(4)5)33-47-35-79-49-24-15-14-23-48(47)49/h8-15,19-24,35,42-44,50-60,65,79,95-97H,7,16-18,25-34,36-41,78H2,1-6H3,(H,80,98)(H,81,102)(H,82,103)(H,83,100)(H,84,99)(H,85,101)(H,86,107)(H,87,108)(H,88,109)(H,89,111)(H,90,105)(H,91,104)(H,92,106)(H,93,110)(H,113,114)/t44-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1
InChI KeyYXOZCEQVMZPWOG-YZZULCRUSA-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
StreptomycesNPAtlas
Chemical Taxonomy
ClassificationNot classified
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-1.6ALOGPS
logP-6.8ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.62ChemAxon
pKa (Strongest Basic)10.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area567.51 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity407.53 m³·mol⁻¹ChemAxon
Polarizability167.63 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA013213
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID30770850
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71713252
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Um S, Kim YJ, Kwon H, Wen H, Kim SH, Kwon HC, Park S, Shin J, Oh DC: Sungsanpin, a lasso peptide from a deep-sea streptomycete. J Nat Prod. 2013 May 24;76(5):873-9. doi: 10.1021/np300902g. Epub 2013 May 10. [PubMed:23662937 ]