Np mrd loader

Record Information
Version2.0
Created at2024-05-08 21:48:27 UTC
Updated at2024-09-03 04:21:09 UTC
NP-MRD IDNP0333083
Natural Product DOIhttps://doi.org/10.57994/2382
Secondary Accession NumbersNone
Natural Product Identification
Common Nameajucampylanoid R
Description ajucampylanoid R was first documented in 2023 (PMID: 37566645). Based on a literature review very few articles have been published on ajucampylanoid R.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC24H40O4
Average Mass392.5800 Da
Monoisotopic Mass392.29266 Da
IUPAC Name(1S,3R,4S,4aR,8aR)-4-{2-[(2R,5S)-2,5-diethoxy-2,5-dihydrofuran-3-yl]ethyl}-3,4,8a-trimethyl-8-methylidene-decahydronaphthalen-1-ol
Traditional Name(1S,3R,4S,4aR,8aR)-4-{2-[(2R,5S)-2,5-diethoxy-2,5-dihydrofuran-3-yl]ethyl}-3,4,8a-trimethyl-8-methylidene-hexahydro-1H-naphthalen-1-ol
CAS Registry NumberNot Available
SMILES
[H][C@]12CCCC(=C)[C@]1(C)[C@@H](O)C[C@@H](C)[C@]2(C)CCC1=C[C@@H](OCC)O[C@H]1OCC
InChI Identifier
InChI=1S/C24H40O4/c1-7-26-21-15-18(22(28-21)27-8-2)12-13-23(5)17(4)14-20(25)24(6)16(3)10-9-11-19(23)24/h15,17,19-22,25H,3,7-14H2,1-2,4-6H3/t17-,19-,20+,21+,22-,23+,24+/m1/s1
InChI KeyYFWZMTHNMBVPTC-WGNNLXJVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)pengsh56@mail2.sysu.edu.cnNot AvailableNot Available2024-05-08View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)pengsh56@mail2.sysu.edu.cnNot AvailableNot Available2024-05-08View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)pengsh56@mail2.sysu.edu.cnNot AvailableNot Available2024-05-08View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)pengsh56@mail2.sysu.edu.cnNot AvailableNot Available2024-05-08View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)pengsh56@mail2.sysu.edu.cnNot AvailableNot Available2024-05-08View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)pengsh56@mail2.sysu.edu.cnNot AvailableNot Available2024-05-08View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
campylantha
      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
logP5.08ChemAxon
pKa (Strongest Basic)-0.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity112.89 m³·mol⁻¹ChemAxon
Polarizability46.69 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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. Peng X, Tan Q, Zhang Z, Wu D, Xu J, Zhou H, Gu Q: Discovery of neo-Clerodane Diterpenoids from Ajuga campylantha as Neuroprotective Agents against Ferroptosis and Neuroinflammation. J Nat Prod. 2023 Aug 25;86(8):2006-2021. doi: 10.1021/acs.jnatprod.3c00447. Epub 2023 Aug 11. [PubMed:37566645 ]