Np mrd loader

Record Information
Version2.0
Created at2025-08-03 11:54:56 UTC
Updated at2025-09-29 03:35:16 UTC
NP-MRD IDNP0351404
Natural Product DOIhttps://doi.org/10.57994/4445
Secondary Accession NumbersNone
Natural Product Identification
Common Nameangucystemycin B(2)
Description Based on a literature review very few articles have been published on angucystemycin B(2).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H33NO8S
Average Mass519.6100 Da
Monoisotopic Mass519.19269 Da
IUPAC Namemethyl 3-[(6a,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-1,2,3,4,5,6,6a,7,12,12a-decahydrotetraphen-6-yl)sulfanyl]-2-acetamidopropanoate
Traditional Namemethyl 3-[(6a,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,3,4,5,6,7,12,12a-octahydrotetraphen-6-yl)sulfanyl]-2-acetamidopropanoate
CAS Registry NumberNot Available
SMILES
[H]C12C(O)C3=CC=CC(OC)=C3C(O)C1(O)C(CC1=C2C(=O)CC(C)C1)SCC(NC(C)=O)C(=O)OC
InChI Identifier
InChI=1/C26H33NO8S/c1-12-8-14-10-19(36-11-16(25(32)35-4)27-13(2)28)26(33)22(20(14)17(29)9-12)23(30)15-6-5-7-18(34-3)21(15)24(26)31/h5-7,12,16,19,22-24,30-31,33H,8-11H2,1-4H3,(H,27,28)
InChI KeyVASBGQDVPYHDIB-UHFFFAOYNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)18238610490@163.comNot AvailableRuijie Huang2025-08-03View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)18238610490@163.comNot AvailableRuijie Huang2025-08-03View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)18238610490@163.comNot AvailableRuijie Huang2025-08-03View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)18238610490@163.comNot AvailableRuijie Huang2025-08-03View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)18238610490@163.comNot AvailableRuijie Huang2025-08-03View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)18238610490@163.comNot AvailableRuijie Huang2025-08-03View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)18238610490@163.comNot AvailableRuijie Huang2025-08-03View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 150.0, C2D6OS, simulated)18238610490@163.comNot AvailableRuijie Huang2025-08-03View Spectrum
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
logP0.071ChemAxon
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area142.39 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity133.42 m³·mol⁻¹ChemAxon
Polarizability55.14 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
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