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Record Information
Version2.0
Created at2021-06-19 17:13:14 UTC
Updated at2021-06-29 23:49:38 UTC
NP-MRD IDNP0024978
Secondary Accession NumbersNone
Natural Product Identification
Common Nameheteroclitalactone H
Provided ByJEOL DatabaseJEOL Logo
Description heteroclitalactone H is found in Kadsura heteroclita. heteroclitalactone H was first documented in 2007 (Wang, W., et al.). Based on a literature review very few articles have been published on Heteroclitalactone D.
Structure
Thumb
Synonyms
ValueSource
(9R,13S,16S,17R,18S)-16-[(1R)-1-Hydroxy-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.0,.0,]nonadeca-1(12),2,4,10-tetraen-18-yl acetic acidGenerator
Chemical FormulaC32H40O7
Average Mass536.6650 Da
Monoisotopic Mass536.27740 Da
IUPAC Name(9R,13S,16S,17R,18S)-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4,10-tetraen-18-yl acetate
Traditional Name(9R,13S,16S,17R,18S)-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4,10-tetraen-18-yl acetate
CAS Registry NumberNot Available
SMILES
[H]O[C@](C([H])([H])[H])([C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])=C4C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])=C3[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]12C([H])([H])[H])C([H])([H])[H])[C@]1([H])OC(=O)C(=C([H])C1([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C32H40O7/c1-18-8-12-25(38-28(18)35)32(7,36)24-14-15-30(5)23-11-10-22-20(9-13-27(34)39-29(22,3)4)16-21(23)17-26(31(24,30)6)37-19(2)33/h8-11,13,16,22,24-26,36H,12,14-15,17H2,1-7H3/t22-,24+,25-,26+,30+,31+,32-/m1/s1
InChI KeyXHOUDPVGNPJRHS-JWNRSKDGSA-N
Experimental Spectra
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Kadsura heteroclitaJEOL database
    • Wang, W., et al, Magn. Reson. Chem. 45, 522 (2007)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Dihydropyranone
  • Pyran
  • Tertiary alcohol
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Lactone
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP5.21ALOGPS
logP4.01ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.78ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity150.01 m³·mol⁻¹ChemAxon
Polarizability59.67 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
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 Compound101415307
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wang, W., et al. (2007). Wang, W., et al, Magn. Reson. Chem. 45, 522 (2007). Mag. Reson. Chem..