Np mrd loader

Record Information
Version2.0
Created at2024-02-13 20:00:24 UTC
Updated at2024-09-03 04:19:26 UTC
NP-MRD IDNP0332500
Natural Product DOIhttps://doi.org/10.57994/1753
Secondary Accession NumbersNone
Natural Product Identification
Common Nameclerodendranthin G
Description Based on a literature review very few articles have been published on clerodendranthin G.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H28O6
Average Mass364.4380 Da
Monoisotopic Mass364.18859 Da
IUPAC Name(2R,4bS,5R,6S,7S,8aS,10R)-2-ethenyl-5,6,7,10-tetrahydroxy-2,4b,8,8-tetramethyl-1,2,3,4,4b,5,6,7,8,8a,9,10-dodecahydrophenanthrene-1,4-dione
Traditional Name(2R,4bS,5R,6S,7S,8aS,10R)-2-ethenyl-5,6,7,10-tetrahydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydro-3H-phenanthrene-1,4-dione
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@@H](O)C3=C(C(=O)C[C@](C)(C=C)C3=O)[C@@]1(C)[C@@H](O)[C@@H](O)[C@@H](O)C2(C)C
InChI Identifier
InChI=1S/C20H28O6/c1-6-19(4)8-10(22)13-12(15(19)24)9(21)7-11-18(2,3)16(25)14(23)17(26)20(11,13)5/h6,9,11,14,16-17,21,23,25-26H,1,7-8H2,2-5H3/t9-,11+,14+,16-,17+,19+,20+/m1/s1
InChI KeyJEDATUYVCQPDGQ-ZTWOJKACSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)ganlishe@163.comNot AvailableNot Available2024-02-13View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)ganlishe@163.comNot AvailableNot Available2024-02-13View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)ganlishe@163.comNot AvailableNot Available2024-02-13View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)ganlishe@163.comNot AvailableNot Available2024-02-13View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)ganlishe@163.comNot AvailableNot Available2024-02-13View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)ganlishe@163.comNot AvailableNot Available2024-02-13View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)ganlishe@163.comNot AvailableNot Available2024-02-13View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)ganlishe@163.comNot AvailableNot Available2024-02-13View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)ganlishe@163.comNot AvailableNot Available2024-02-13View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
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
logP0.55ChemAxon
pKa (Strongest Acidic)12.94ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity95.39 m³·mol⁻¹ChemAxon
Polarizability38.13 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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