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Record Information
Version1.0
Created at2020-12-09 01:33:04 UTC
Updated at2021-07-15 16:48:04 UTC
NP-MRD IDNP0004042
Secondary Accession NumbersNone
Natural Product Identification
Common NameGoadsporin
Provided ByNPAtlasNPAtlas Logo
Description Goadsporin is found in Streptomyces lividans and Streptomyces sp. TP-A0584. It was first documented in 2001 (PMID: 11858659). Based on a literature review very few articles have been published on (2S)-2-({[2-({[(2S)-2-({[2-(1-{[(2S)-2-{[(2-{[(2-{[(2S)-1,3-dihydroxy-2-{[hydroxy({2-[(1S)-1-{[(2S,3S)-1-hydroxy-2-({hydroxy[2-(1-{[(2S)-1-hydroxy-2-{[hydroxy({2-[(1S)-1-[(1-hydroxyethylidene)amino]ethyl]-5-methyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylbutylidene]amino}ethenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-3-methylpentylidene]amino}-3-methylbutyl]-1,3-thiazol-4-yl})methylidene]amino}propylidene]amino}-1-hydroxyethylidene)amino]methyl}-5-methyl-1,3-oxazol-4-yl)(hydroxy)methylidene]amino}-1-hydroxy-4-methylpentylidene]amino}ethenyl)-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-1-hydroxypropylidene]amino}methyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid.
Structure
Thumb
Synonyms
ValueSource
(2S)-2-({[2-({[(2S)-2-({[2-(1-{[(2S)-2-{[(2-{[(2-{[(2S)-1,3-dihydroxy-2-{[hydroxy({2-[(1S)-1-{[(2S,3S)-1-hydroxy-2-({hydroxy[2-(1-{[(2S)-1-hydroxy-2-{[hydroxy({2-[(1S)-1-[(1-hydroxyethylidene)amino]ethyl]-5-methyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylbutylidene]amino}ethenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-3-methylpentylidene]amino}-3-methylbutyl]-1,3-thiazol-4-yl})methylidene]amino}propylidene]amino}-1-hydroxyethylidene)amino]methyl}-5-methyl-1,3-oxazol-4-yl)(hydroxy)methylidene]amino}-1-hydroxy-4-methylpentylidene]amino}ethenyl)-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-1-hydroxypropylidene]amino}methyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-3-methylbutanoateGenerator
Chemical FormulaC72H97N19O20S2
Average Mass1612.8000 Da
Monoisotopic Mass1611.65987 Da
IUPAC Name(2S)-2-[(2-{[(2S)-2-[(2-{1-[(2S)-2-{[2-({2-[(2S)-2-({2-[(1S)-1-[(2S,3S)-2-[(2-{1-[(2S)-2-({2-[(1S)-1-acetamidoethyl]-5-methyl-1,3-oxazol-4-yl}formamido)-3-methylbutanamido]ethenyl}-5-methyl-1,3-oxazol-4-yl)formamido]-3-methylpentanamido]-3-methylbutyl]-1,3-thiazol-4-yl}formamido)-3-hydroxypropanamido]acetamido}methyl)-5-methyl-1,3-oxazol-4-yl]formamido}-4-methylpentanamido]ethenyl}-1,3-oxazol-4-yl)formamido]propanamido]methyl}-1,3-thiazol-4-yl)formamido]-3-methylbutanoic acid
Traditional Name(2S)-2-[(2-{[(2S)-2-[(2-{1-[(2S)-2-{[2-({2-[(2S)-2-({2-[(1S)-1-[(2S,3S)-2-[(2-{1-[(2S)-2-({2-[(1S)-1-acetamidoethyl]-5-methyl-1,3-oxazol-4-yl}formamido)-3-methylbutanamido]ethenyl}-5-methyl-1,3-oxazol-4-yl)formamido]-3-methylpentanamido]-3-methylbutyl]-1,3-thiazol-4-yl}formamido)-3-hydroxypropanamido]acetamido}methyl)-5-methyl-1,3-oxazol-4-yl]formamido}-4-methylpentanamido]ethenyl}-1,3-oxazol-4-yl)formamido]propanamido]methyl}-1,3-thiazol-4-yl)formamido]-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@H](NC(=O)C1=C(C)OC(=N1)C(=C)NC(=O)[C@@H](NC(=O)C1=C(C)OC(=N1)[C@H](C)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C1=NC(=CS1)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC1=NC(C(=O)N[C@@H](CC(C)C)C(=O)NC(=C)C2=NC(=CO2)C(=O)N[C@@H](C)C(=O)NCC2=NC(=CS2)C(=O)N[C@@H](C(C)C)C(O)=O)=C(C)O1
InChI Identifier
InChI=1S/C72H97N19O20S2/c1-19-33(10)53(89-67(105)56-40(17)111-70(91-56)37(14)79-63(101)51(31(6)7)87-66(104)55-39(16)110-69(90-55)36(13)76-41(18)93)64(102)82-43(21-30(4)5)71-85-47(28-113-71)61(99)83-44(25-92)58(96)74-22-48(94)73-23-49-86-54(38(15)109-49)65(103)81-42(20-29(2)3)59(97)78-35(12)68-84-45(26-108-68)60(98)77-34(11)57(95)75-24-50-80-46(27-112-50)62(100)88-52(32(8)9)72(106)107/h26-34,36,42-44,51-53,92H,12,14,19-25H2,1-11,13,15-18H3,(H,73,94)(H,74,96)(H,75,95)(H,76,93)(H,77,98)(H,78,97)(H,79,101)(H,81,103)(H,82,102)(H,83,99)(H,87,104)(H,88,100)(H,89,105)(H,106,107)/t33-,34-,36-,42-,43-,44-,51-,52-,53-/m0/s1
InChI KeyJYUWJUDWHAUBBT-SQDQPZCFSA-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
Streptomyces lividansLOTUS Database
Streptomyces sp. TP-A0584NPAtlas
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
logP3.64ALOGPS
logP-0.56ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area565.73 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity402.48 m³·mol⁻¹ChemAxon
Polarizability164.69 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA013181
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID57641759
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101191760
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Igarashi Y, Kan Y, Fujii K, Fujita T, Harada K, Naoki H, Tabata H, Onaka H, Furumai T: Goadsporin, a chemical substance which promotes secondary metabolism and Morphogenesis in streptomycetes. II. Structure determination. J Antibiot (Tokyo). 2001 Dec;54(12):1045-53. doi: 10.7164/antibiotics.54.1045. [PubMed:11858659 ]