Np mrd loader

Record Information
Version2.0
Created at2024-05-12 05:36:39 UTC
Updated at2024-09-03 04:21:30 UTC
NP-MRD IDNP0333184
Natural Product DOIhttps://doi.org/10.57994/2509
Secondary Accession NumbersNone
Natural Product Identification
Common NameCorymbotin D
DescriptionCorymbotin D belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Corymbotin D was first documented in 2022 (PMID: 35475609). Based on a literature review very few articles have been published on Corymbotin D.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H36O8
Average Mass476.5660 Da
Monoisotopic Mass476.24102 Da
IUPAC Name(1S,3R,5S,6aS,7R,8R,10S,10aS)-3,5-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-1-yl acetate
Traditional Name(1S,3R,5S,6aS,7R,8R,10S,10aS)-3,5-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-1-yl acetate
CAS Registry NumberNot Available
SMILES
C[C@@H]1C[C@H](O)[C@@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)C2=C[C@H](C[C@H]3[C@]1(C)C\C=C(/C)C=C)OC(C)=O
InChI Identifier
InChI=1S/C26H36O8/c1-8-14(2)9-10-25(7)15(3)11-22(30)26-20(12-19(13-21(25)26)31-16(4)27)23(32-17(5)28)34-24(26)33-18(6)29/h8-9,12,15,19,21-24,30H,1,10-11,13H2,2-7H3/b14-9+/t15-,19-,21+,22+,23+,24-,25-,26-/m1/s1
InChI KeyWJNZZTDLRUZPHL-SKBJODTMSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)eliane.garo@unibas.chNot AvailableNot Available2024-05-12View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)eliane.garo@unibas.chNot AvailableNot Available2024-05-12View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)eliane.garo@unibas.chNot AvailableNot Available2024-05-12View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)eliane.garo@unibas.chNot AvailableNot Available2024-05-12View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)eliane.garo@unibas.chNot AvailableNot Available2024-05-12View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
corymbosa
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentColensane and clerodane diterpenoids
Alternative Parents
Substituents
  • Clerodane diterpenoid
  • Fatty alcohol ester
  • Tricarboxylic acid or derivatives
  • Tetrahydrofuran
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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
logP2.81ChemAxon
pKa (Strongest Acidic)14.46ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area108.36 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity123.98 m³·mol⁻¹ChemAxon
Polarizability50.95 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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
  1. Syafni N, Faleschini MT, Garifulina A, Danton O, Gupta MP, Hering S, Hamburger M: Clerodane Diterpenes from Casearia corymbosa as Allosteric GABA(A) Receptor Modulators. J Nat Prod. 2022 May 27;85(5):1201-1210. doi: 10.1021/acs.jnatprod.1c00840. Epub 2022 Apr 27. [PubMed:35475609 ]