Np mrd loader

Record Information
Version1.0
Created at2024-05-11 05:34:42 UTC
Updated at2024-05-13 01:12:07 UTC
NP-MRD IDNP0333126
Secondary Accession NumbersNone
Natural Product Identification
Common NameColletotrichindole E
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H15NO3
Average Mass245.2780 Da
Monoisotopic Mass245.10519 Da
IUPAC Name(2S)-3-oxobutan-2-yl 2-(1H-indol-3-yl)acetate
Traditional Name(2S)-3-oxobutan-2-yl 2-(1H-indol-3-yl)acetate
CAS Registry NumberNot Available
SMILES
C[C@H](OC(=O)CC1=CNC2=CC=CC=C12)C(C)=O
InChI Identifier
InChI=1S/C14H15NO3/c1-9(16)10(2)18-14(17)7-11-8-15-13-6-4-3-5-12(11)13/h3-6,8,10,15H,7H2,1-2H3/t10-/m0/s1
InChI KeyKZDHTOWRQGJBCL-JTQLQIEISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)huangqy_123@126.comNot AvailableNot Available2024-05-11View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)huangqy_123@126.comNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)huangqy_123@126.comNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)huangqy_123@126.comNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)huangqy_123@126.comNot AvailableNot Available2024-05-11View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)huangqy_123@126.comNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)huangqy_123@126.comNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400.13, CDCl3, simulated)Not AvailableNot AvailableNot Available2024-05-11View Spectrum
Species
Species of Origin
Species NameSourceReference
gloeosporioides BB4
      Not 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
logP2.23ChemAxon
pKa (Strongest Acidic)15.04ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.16 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity67.35 m³·mol⁻¹ChemAxon
Polarizability25.81 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Huang Q, Hao MJ, Wang LY, Wu F, Li HJ, Yuan J, Xu J, Mahmud T, Lan WJ: Isolation and stereospecific synthesis of indole alkaloids with lipid-lowering effects from the marine-derived fungus Colletotrichum gloeosporioides BB4. Phytochemistry. 2023 May;209:113612. doi: 10.1016/j.phytochem.2023.113612. Epub 2023 Feb 21. [PubMed:36813220 ]