Np mrd loader

Record Information
Version2.0
Created at2024-02-03 04:01:07 UTC
Updated at2024-09-03 04:19:20 UTC
NP-MRD IDNP0332468
Natural Product DOIhttps://doi.org/10.57994/1719
Secondary Accession NumbersNone
Natural Product Identification
Common NameGausemycin D
Description Based on a literature review very few articles have been published on Gausemycin D.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC79H108ClN17O24
Average Mass1715.2800 Da
Monoisotopic Mass1713.74417 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}-4-{2-[(2S)-5-amino-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-hydroxy-4-phenylbutanamido}-3-hydroxybutanoic 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}-4-{2-[(2S)-5-amino-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-hydroxy-4-phenylbutanamido}-3-hydroxybutanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C[C@H]1NC(=O)C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(CC(O)C2=CC=CC=C2)NC(=O)[C@H](CCCN)NC(=O)CCNC(=O)\C=C/C=C/C(C)C)C(O)CC(O)=O)C(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)NC1=O
InChI Identifier
InChI=1S/C79H108ClN17O24/c1-40(2)14-10-11-19-61(103)83-28-26-62(104)88-50(17-12-27-81)71(113)91-54(33-58(100)45-15-8-7-9-16-45)75(117)96-68(60(102)36-66(109)110)78(120)94-52(31-44-20-23-47(99)24-21-44)74(116)95-67-42(5)86-76(118)57-18-13-29-97(57)79(121)43(6)87-72(114)53(34-59(101)48-25-22-46(80)32-49(48)82)89-63(105)37-85-70(112)56(39-98)90-64(106)38-84-69(111)55(35-65(107)108)92-73(115)51(30-41(3)4)93-77(67)119/h7-11,14-16,19-25,32,40-43,50-58,60,67-68,98-100,102H,12-13,17-18,26-31,33-39,81-82H2,1-6H3,(H,83,103)(H,84,111)(H,85,112)(H,86,118)(H,87,114)(H,88,104)(H,89,105)(H,90,106)(H,91,113)(H,92,115)(H,93,119)(H,94,120)(H,95,116)(H,96,117)(H,107,108)(H,109,110)/b14-10+,19-11-/t42?,43-,50-,51?,52-,53?,54?,55-,56?,57-,58?,60?,67?,68?/m0/s1
InChI KeySEGRSVDBZJFGEH-MCCXAAJYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 700 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, 700 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, 700 MHz, CDCl3, experimental)apar@nmr.ruShemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of SciencesAlexander Paramonov2024-02-03View Spectrum
1D NMR1H NMR Spectrum (1D, 700 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, 700 MHz, CDCl3, 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, 700 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-8.4ChemAxon
pKa (Strongest Acidic)3.29ChemAxon
pKa (Strongest Basic)9.85ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count22ChemAxon
Polar Surface Area652.34 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity430.53 m³·mol⁻¹ChemAxon
Polarizability175.38 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