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Record Information
Version2.0
Created at2021-01-06 04:47:55 UTC
Updated at2021-07-15 17:30:24 UTC
NP-MRD IDNP0019225
Secondary Accession NumbersNone
Natural Product Identification
Common NameSalinipeptin C
Provided ByNPAtlasNPAtlas Logo
Description Salinipeptin C is found in Streptomyces. Based on a literature review very few articles have been published on Salinipeptin C.
Structure
Thumb
Synonyms
ValueSource
(2R)-2-{[(2R)-2-{[(2R)-2-{[(2Z)-2-({[(2R)-1-[(2Z)-2-{[(2R)-2-({[(2R)-1-[(2Z)-2-[(4S)-3,4-dimethyl-5-oxoimidazolidin-1-yl]but-2-enoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxypropylidene]amino}but-2-enoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxybut-2-en-1-ylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-N-[(1S)-1-{[(1S)-1-{[(1R,2R)-1-{[(1R)-1-[({[(1S)-2-hydroxy-1-{[(1Z)-1-{[(1R,2R)-2-methyl-1-{[(2Z,6S,9S,12R)-5,8,11-trihydroxy-9-(2-methylpropyl)-6-(propan-2-yl)-1-thia-4,7,10-triazacyclotrideca-2,4,7,10-tetraen-12-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]pentanediimidateGenerator
Chemical FormulaC97H148N24O24S
Average Mass2066.4600 Da
Monoisotopic Mass2065.08190 Da
IUPAC Name(2R)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2R)-2-[(2Z)-2-{[(2R)-1-[(2Z)-2-[(2R)-2-{[(2R)-1-[(2Z)-2-[(4S)-3,4-dimethyl-5-oxoimidazolidin-1-yl]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}but-2-enamido]propanamido]propanamido]butanamido]-3-phenylpropanamido]-3-methylbutanamido]-3-methylpentanamido]-N-({[(1S)-2-hydroxy-1-{[(1Z)-1-{[(1R,2R)-2-methyl-1-{[(2Z,6S,9S,12R)-9-(2-methylpropyl)-5,8,11-trioxo-6-(propan-2-yl)-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]carbamoyl}butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}methyl)pentanediamide
Traditional Name(2R)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2R)-2-[(2Z)-2-{[(2R)-1-[(2Z)-2-[(2R)-2-{[(2R)-1-[(2Z)-2-[(4S)-3,4-dimethyl-5-oxoimidazolidin-1-yl]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}but-2-enamido]propanamido]propanamido]butanamido]-3-phenylpropanamido]-3-methylbutanamido]-3-methylpentanamido]-N-({[(1S)-2-hydroxy-1-{[(1Z)-1-{[(1R,2R)-1-{[(2Z,6S,9S,12R)-6-isopropyl-9-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]carbamoyl}-2-methylbutyl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}methyl)pentanediamide
CAS Registry NumberNot Available
SMILES
CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)C(\NC(=O)[C@H]1CCCN1C(=O)C(\NC(=O)[C@@H](C)NC(=O)[C@H]1CCCN1C(=O)C(=C\C)\N1CN(C)[C@@H](C)C1=O)=C\C)=C\C)C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N\C(=C/C)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H]1CS\C=C/NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC1=O)C(C)C
InChI Identifier
InChI=1S/C97H148N24O24S/c1-20-52(13)76(94(142)113-67-47-146-42-39-100-91(139)74(50(9)10)114-85(133)64(43-49(7)8)111-88(67)136)116-83(131)60(23-4)106-87(135)66(46-122)105-73(125)45-101-81(129)62(35-37-71(98)123)110-93(141)77(53(14)21-2)117-92(140)75(51(11)12)115-86(134)65(44-58-31-27-26-28-32-58)112-84(132)63(36-38-72(99)124)109-80(128)55(16)102-78(126)54(15)103-82(130)59(22-3)107-90(138)70-34-29-40-119(70)96(144)61(24-5)108-79(127)56(17)104-89(137)69-33-30-41-120(69)97(145)68(25-6)121-48-118(19)57(18)95(121)143/h22-28,31-32,39,42,49-57,62-67,69-70,74-77,122H,20-21,29-30,33-38,40-41,43-48H2,1-19H3,(H2,98,123)(H2,99,124)(H,100,139)(H,101,129)(H,102,126)(H,103,130)(H,104,137)(H,105,125)(H,106,135)(H,107,138)(H,108,127)(H,109,128)(H,110,141)(H,111,136)(H,112,132)(H,113,142)(H,114,133)(H,115,134)(H,116,131)(H,117,140)/b42-39-,59-22-,60-23-,61-24-,68-25-/t52-,53-,54-,55-,56-,57+,62-,63-,64+,65+,66+,67+,69-,70-,74+,75+,76-,77-/m1/s1
InChI KeyUKTBKRCZCSGHAB-KLHMHWFDSA-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-5.6ChemAxon
pKa (Strongest Acidic)10.83ChemAxon
pKa (Strongest Basic)3.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count21ChemAxon
Polar Surface Area694.38 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity536.5 m³·mol⁻¹ChemAxon
Polarizability215.98 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA025862
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146682335
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References