Np mrd loader

Record Information
Version2.0
Created at2023-12-22 20:13:33 UTC
Updated at2024-09-03 04:18:43 UTC
NP-MRD IDNP0332289
Natural Product DOIhttps://doi.org/10.57994/1490
Secondary Accession NumbersNone
Natural Product Identification
Common NameGambogefic acid C
DescriptionGambogefic acid C is also known as gambogefate C. Based on a literature review very few articles have been published on Gambogefic acid C.
Structure
Thumb
Synonyms
ValueSource
Gambogefate CGenerator
Chemical FormulaC38H44O8
Average Mass628.7620 Da
Monoisotopic Mass628.30362 Da
IUPAC Name(2Z)-4-[(1S,2S,9S,14R,21R,23R)-16-hydroxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.0^{2,19}.0^{2,23}.0^{4,17}.0^{6,15}.0^{9,14}]hexacosa-4(17),5,12,15,19-pentaen-23-yl]-2-methylbut-2-enoic acid
Traditional Name(2Z)-4-[(1S,2S,9S,14R,21R,23R)-16-hydroxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.0^{2,19}.0^{2,23}.0^{4,17}.0^{6,15}.0^{9,14}]hexacosa-4(17),5,12,15,19-pentaen-23-yl]-2-methylbut-2-enoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@]3([H])C=C4C(=O)C5=C(O[C@@]14[C@@](C\C=C(\C)C(O)=O)(OC2(C)C)C3=O)C(=C1OC(C)(C)[C@@]2([H])CCC(C)=C[C@@]2([H])C1=C5O)C(C)(C)C=C
InChI Identifier
InChI=1S/C38H44O8/c1-10-34(4,5)27-30-25(21-15-18(2)11-12-22(21)35(6,7)44-30)29(40)26-28(39)23-16-20-17-24-36(8,9)46-37(32(20)41,14-13-19(3)33(42)43)38(23,24)45-31(26)27/h10,13,15-16,20-22,24,40H,1,11-12,14,17H2,2-9H3,(H,42,43)/b19-13-/t20-,21+,22-,24-,37-,38?/m0/s1
InChI KeyTZYXEJSAFIXWLB-DGNWCEEJSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMRCarbon13 NMR Spectrum (1D, 151 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2023-12-22View Spectrum
HMQC NMR[Proton, Carbon13] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2023-12-22View Spectrum
1D NMRProton NMR Spectrum (1D, 600 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2023-12-22View Spectrum
1D NMRCarbon13 NMR Spectrum (1D, 151 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2023-12-22View Spectrum
COSY NMR[Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2023-12-22View Spectrum
1D NMRProton NMR Spectrum (1D, 600 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2023-12-22View Spectrum
HMBC NMR[Proton, Carbon13] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2023-12-22View Spectrum
Predicted Spectra
Not Available
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
logP7.09ChemAxon
pKa (Strongest Acidic)3.55ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity175.36 m³·mol⁻¹ChemAxon
Polarizability31.49 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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