Np mrd loader

Record Information
Version2.0
Created at2025-01-13 08:50:32 UTC
Updated at2026-02-24 17:01:18 UTC
NP-MRD IDNP0350602
Natural Product DOIhttps://doi.org/10.57994/3580
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalancardin C
Description Calancardin C was first documented in 2025 (PMID: 39877934). Based on a literature review very few articles have been published on Calancardin B.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC31H30O7
Average Mass514.5740 Da
Monoisotopic Mass514.19915 Da
IUPAC Name1-{2-hydroxy-5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-3-methoxyphenyl}-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
Traditional Name1-{2-hydroxy-5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-3-methoxyphenyl}-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
CAS Registry NumberNot Available
SMILES
COC1=CC(O)=CC(CCC2=CC(OC)=C(O)C(=C2)C2=C(O)C=C(OC)C3=C2CCC2=C3C=CC(O)=C2)=C1
InChI Identifier
InChI=1S/C31H30O7/c1-36-22-11-17(10-21(33)15-22)4-5-18-12-25(31(35)28(13-18)38-3)29-24-8-6-19-14-20(32)7-9-23(19)30(24)27(37-2)16-26(29)34/h7,9-16,32-35H,4-6,8H2,1-3H3
InChI KeyFKLAWLVOHXRCJF-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)Not AvailableChulalongkorn UniversityChattarika Pengdee2025-01-13View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)Not AvailableChulalongkorn UniversityChattarika Pengdee2025-01-13View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)Not AvailableChulalongkorn UniversityChattarika Pengdee2025-01-13View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)Not AvailableChulalongkorn UniversityChattarika Pengdee2025-01-13View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C3D6O, experimental)Not AvailableChulalongkorn UniversityChattarika Pengdee2025-01-13View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, C3D6O, experimental)Not AvailableChulalongkorn UniversityChattarika Pengdee2025-01-13View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C3D6O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400.0, Acetone-d6, simulated)[email protected]Not AvailableNot Available2026-02-24View Spectrum
1D NMR13C NMR Spectrum (1D, 100.0, Acetone-d6, simulated)[email protected]Not AvailableNot Available2026-02-24View Spectrum
1D NMR1H NMR Spectrum (1D, 400, C3D6O, simulated)[email protected]Chulalongkorn UniversityChattarika Pengdee2025-01-13View Spectrum
Species
Species of Origin
Species NameSourceReference
Calanthe cardioglossa
      Not Available
Calanthe cardioglossa
      Not 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
logP6.68ChemAxon
pKa (Strongest Acidic)8.89ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area108.61 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity146.26 m³·mol⁻¹ChemAxon
Polarizability56.67 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Pengdee C, Dehlinger A, Chaichompoo W, Kongkatitham V, Chaotham C, Rojsitthisak P, Bottcher C, Sritularak B: Immunomodulatory Potential of a Bibenzyl-dihydrophenanthrene Derivative Isolated from Calanthe cardioglossa. J Nat Prod. 2025 Feb 28;88(2):537-545. doi: 10.1021/acs.jnatprod.4c01394. Epub 2025 Jan 29. [PubMed:39877934 ]
  2. DOI: 10.1021/acs.jnatprod.4c01394
  3. PMID: 39877934