Np mrd loader

Record Information
Version2.0
Created at2024-02-01 12:01:03 UTC
Updated at2024-09-03 04:19:18 UTC
NP-MRD IDNP0332462
Natural Product DOIhttps://doi.org/10.57994/1706
Secondary Accession NumbersNone
Natural Product Identification
Common Namemicroascone E
Description microascone E was first documented in 2024 (PMID: 38427823).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC34H45NO5
Average Mass547.7360 Da
Monoisotopic Mass547.32977 Da
IUPAC Namemethyl 3-{9-[4-(carbamoylmethyl)phenoxy]-2,3,4,6,8,10a-hexamethyl-3H,4aH,4bH,5H,6H,7H,8H,8aH,9H,9aH,10H,10aH-cyclopenta[b]fluoren-10-yl}-3-oxopropanoate
Traditional Namemethyl 3-{9-[4-(carbamoylmethyl)phenoxy]-2,3,4,6,8,10a-hexamethyl-3H,4aH,4bH,5H,6H,7H,8H,8aH,9H,9aH,10H-cyclopenta[b]fluoren-10-yl}-3-oxopropanoate
CAS Registry NumberNot Available
SMILES
COC(=O)CC(=O)C1C2C(OC3=CC=C(CC(N)=O)C=C3)C3C(CC(C)CC3C)C2C(C)=C2C(C)C(C)=CC12C
InChI Identifier
InChI=1/C34H45NO5/c1-17-12-18(2)28-24(13-17)29-21(5)31-20(4)19(3)16-34(31,6)32(25(36)15-27(38)39-7)30(29)33(28)40-23-10-8-22(9-11-23)14-26(35)37/h8-11,16-18,20,24,28-30,32-33H,12-15H2,1-7H3,(H2,35,37)
InChI KeyIGAPLVZHPJQONP-UHFFFAOYNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)Not AvailableCAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of OceanologyShuhua Qi2024-05-02View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)Not AvailableCAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of OceanologyShuhua Qi2024-05-02View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)Not AvailableCAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of OceanologyShuhua Qi2024-05-02View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)Not AvailableCAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of OceanologyShuhua Qi2024-05-02View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)Not AvailableCAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of OceanologyShuhua Qi2024-05-02View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)Not AvailableCAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of OceanologyShuhua Qi2024-05-02View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)Not AvailableCAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of OceanologyShuhua Qi2024-05-02View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)Not AvailableCAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of OceanologyShuhua Qi2024-05-02View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 700.18490126, C2D6OS, simulated)1937171172@qq.comSCSIOyaofeihua2024-05-02View Spectrum
Species
Species of Origin
Species NameSourceReference
sp. SCSIO 41821
      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
logP5.18ChemAxon
pKa (Strongest Acidic)10.92ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area95.69 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity156.36 m³·mol⁻¹ChemAxon
Polarizability61.83 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available