Np mrd loader

Record Information
Version2.0
Created at2024-02-03 04:03:46 UTC
Updated at2024-09-03 04:19:20 UTC
NP-MRD IDNP0332470
Natural Product DOIhttps://doi.org/10.57994/1721
Secondary Accession NumbersNone
Natural Product Identification
Common NameGausemycin F
Description Based on a literature review very few articles have been published on Gausemycin F.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC83H115ClN18O25
Average Mass1800.3800 Da
Monoisotopic Mass1798.79693 Da
IUPAC Name4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-hydroxy-4-{4-hydroxy-2-[(2S)-5-[3-(methylamino)propanamido]-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-phenylbutanamido}butanoic acid
Traditional Name4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-hydroxy-4-{4-hydroxy-2-[(2S)-5-[3-(methylamino)propanamido]-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-phenylbutanamido}butanoic acid
CAS Registry NumberNot Available
SMILES
CNCCC(=O)NCCC[C@H](NC(=O)CCNC(=O)\C=C/C=C/C(C)C)C(=O)NC(CC(O)C1=CC=CC=C1)C(=O)NC(C(O)CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NC1C(C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)C2=CC=C(Cl)C=C2N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CC(C)C)NC1=O
InChI Identifier
InChI=1S/C83H115ClN18O25/c1-43(2)15-11-12-20-64(108)88-31-28-66(110)93-53(18-13-29-87-65(109)27-30-86-7)75(119)96-57(36-61(105)48-16-9-8-10-17-48)79(123)101-72(63(107)39-70(115)116)82(126)99-55(34-47-21-24-50(104)25-22-47)78(122)100-71-45(5)91-80(124)60-19-14-32-102(60)83(127)46(6)92-76(120)56(37-62(106)51-26-23-49(84)35-52(51)85)94-67(111)40-90-74(118)59(42-103)95-68(112)41-89-73(117)58(38-69(113)114)97-77(121)54(33-44(3)4)98-81(71)125/h8-12,15-17,20-26,35,43-46,53-61,63,71-72,86,103-105,107H,13-14,18-19,27-34,36-42,85H2,1-7H3,(H,87,109)(H,88,108)(H,89,117)(H,90,118)(H,91,124)(H,92,120)(H,93,110)(H,94,111)(H,95,112)(H,96,119)(H,97,121)(H,98,125)(H,99,126)(H,100,122)(H,101,123)(H,113,114)(H,115,116)/b15-11+,20-12-/t45?,46-,53-,54?,55-,56?,57?,58-,59?,60-,61?,63?,71?,72?/m0/s1
InChI KeyVJXHNLCPSNHQDT-JERNSQEBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)apar@nmr.ruShemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of SciencesAlexander Paramonov2024-02-03View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)apar@nmr.ruShemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of SciencesAlexander Paramonov2024-02-03View Spectrum
MLEV NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)apar@nmr.ruShemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of SciencesAlexander Paramonov2024-02-03View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)apar@nmr.ruShemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of SciencesAlexander Paramonov2024-02-03View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)apar@nmr.ruShemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of SciencesAlexander Paramonov2024-02-03View Spectrum
HSQC NMR[1H, 15N] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)apar@nmr.ruShemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of SciencesAlexander Paramonov2024-02-03View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)apar@nmr.ruShemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of SciencesAlexander Paramonov2024-02-03View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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-9.1ChemAxon
pKa (Strongest Acidic)3.29ChemAxon
pKa (Strongest Basic)9.86ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count23ChemAxon
Polar Surface Area667.45 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity452.81 m³·mol⁻¹ChemAxon
Polarizability185.04 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References