Np mrd loader

Record Information
Version2.0
Created at2025-03-24 08:01:35 UTC
Updated at2025-06-11 02:39:11 UTC
NP-MRD IDNP0350888
Natural Product DOIhttps://doi.org/10.57994/3873
Secondary Accession NumbersNone
Natural Product Identification
Common Nameasperterpenoid G
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H40O6
Average Mass472.6220 Da
Monoisotopic Mass472.28249 Da
IUPAC Namemethyl (1S,2R,4R,5S,11S,13S,14R,17S,18S)-13-[(carboxycarbonyl)oxy]-4,11,14-trimethyl-17-(propan-2-yl)pentacyclo[9.7.0.0^{2,4}.0^{5,9}.0^{14,18}]octadec-8-ene-8-carboxylate
Traditional Namemethyl (1S,2R,4R,5S,11S,13S,14R,17S,18S)-13-[(carboxycarbonyl)oxy]-17-isopropyl-4,11,14-trimethylpentacyclo[9.7.0.0^{2,4}.0^{5,9}.0^{14,18}]octadec-8-ene-8-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@@]1(C)[C@]1([H])CCC(C(=O)OC)=C1C[C@@]1(C)C[C@H](OC(=O)C(O)=O)[C@]3(C)CC[C@@H](C(C)C)[C@@]3([H])[C@]21[H]
InChI Identifier
InChI=1S/C28H40O6/c1-14(2)15-9-10-27(4)20(34-25(32)23(29)30)13-26(3)11-17-16(24(31)33-6)7-8-18(17)28(5)12-19(28)22(26)21(15)27/h14-15,18-22H,7-13H2,1-6H3,(H,29,30)/t15-,18+,19+,20-,21-,22-,26-,27-,28-/m0/s1
InChI KeyMXEABHYCPOGKIT-CINSTOAFSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)xxbai2014@163.comGuangxi University of Chinese MedicineMeng Bai2025-03-24View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)xxbai2014@163.comGuangxi University of Chinese MedicineMeng Bai2025-03-24View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)xxbai2014@163.comGuangxi University of Chinese MedicineMeng Bai2025-03-24View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)xxbai2014@163.comGuangxi University of Chinese MedicineMeng Bai2025-03-24View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)xxbai2014@163.comGuangxi University of Chinese MedicineMeng Bai2025-03-24View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)xxbai2014@163.comGuangxi University of Chinese MedicineMeng Bai2025-03-24View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)xxbai2014@163.comGuangxi University of Chinese MedicineMeng Bai2025-03-24View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aspergillus Aspergillus sp.
      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
logP5.62ChemAxon
pKa (Strongest Acidic)2.8ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity126.39 m³·mol⁻¹ChemAxon
Polarizability53.12 ųChemAxon
Number of Rings5ChemAxon
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