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Record Information
Version2.0
Created at2021-06-20 23:45:36 UTC
Updated at2021-06-30 00:16:49 UTC
NP-MRD IDNP0041980
Secondary Accession NumbersNone
Natural Product Identification
Common Namebrujavanone F
Provided ByJEOL DatabaseJEOL Logo
Description brujavanone F is found in Brucea javanica. brujavanone F was first documented in 2013 (Dong, S.-H., et al.). Based on a literature review very few articles have been published on (1R,2S,7R,9R,10R,14S,15S,17R)-17-hydroxy-14-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-9-yl acetate.
Structure
Thumb
Synonyms
ValueSource
(1R,2S,7R,9R,10R,14S,15S,17R)-17-Hydroxy-14-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,11-dien-9-yl acetic acidGenerator
Chemical FormulaC34H52O8
Average Mass588.7820 Da
Monoisotopic Mass588.36622 Da
IUPAC Name(1R,2S,7R,9R,10R,14S,15S,17R)-17-hydroxy-14-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate
Traditional Name(1R,2S,7R,9R,10R,14S,15S,17R)-17-hydroxy-14-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate
CAS Registry NumberNot Available
SMILES
[H]O[C@@]([H])([C@]1([H])O[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C34H52O8/c1-18(35)41-26-16-24-30(2,3)25(37)13-14-32(24,6)27-21(36)17-33(7)20(11-12-23(33)34(26,27)8)19-15-22(42-29(19)39-9)28(38)31(4,5)40-10/h12-14,19-22,24,26-29,36,38H,11,15-17H2,1-10H3/t19-,20-,21+,22+,24-,26+,27+,28-,29+,32-,33-,34+/m0/s1
InChI KeyIYVSJWVKULZCHM-XKZQFNHLSA-N
Experimental Spectra
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brucea javanicaJEOL database
    • Dong, S.-H., et al, Phytochemistry 85, 175 (2013)
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
logP4.81ALOGPS
logP3.61ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.06ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area111.52 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity159.98 m³·mol⁻¹ChemAxon
Polarizability66.37 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 Compound71544784
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Dong, S.-H., et al. (2013). Dong, S.-H., et al, Phytochemistry 85, 175 (2013) . Phytochem..