Np mrd loader

Record Information
Version2.0
Created at2025-07-11 12:52:02 UTC
Updated at2025-07-13 00:03:31 UTC
NP-MRD IDNP0351310
Natural Product DOIhttps://doi.org/10.57994/4302
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-hydroxymethyl conopharyngine
Description 3-hydroxymethyl conopharyngine was first documented in 2025 (PMID: 40544889). Based on a literature review very few articles have been published on 3-hydroxymethyl conopharyngine.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC24H32N2O5
Average Mass428.5290 Da
Monoisotopic Mass428.23112 Da
IUPAC Namemethyl (1S,14S,15R,17S,18S)-17-ethyl-14-(hydroxymethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Traditional Namemethyl (1S,14S,15R,17S,18S)-17-ethyl-14-(hydroxymethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@]1(CC)C[C@]2([H])C[C@@]3(C(=O)OC)C4=C(CCN([C@]2([H])CO)[C@@]13[H])C1=CC(OC)=C(OC)C=C1N4
InChI Identifier
InChI=1S/C24H32N2O5/c1-5-13-8-14-11-24(23(28)31-4)21-15(6-7-26(22(13)24)18(14)12-27)16-9-19(29-2)20(30-3)10-17(16)25-21/h9-10,13-14,18,22,25,27H,5-8,11-12H2,1-4H3/t13-,14+,18+,22-,24+/m0/s1
InChI KeyDXZAAWOIDLTDSW-AQVBGFEASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)2578468081@qq.comKunming Medical UniversityWen Gao2025-07-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)2578468081@qq.comKunming Medical UniversityWen Gao2025-07-11View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)2578468081@qq.comKunming Medical UniversityWen Gao2025-07-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)2578468081@qq.comKunming Medical UniversityWen Gao2025-07-11View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)2578468081@qq.comKunming Medical UniversityWen Gao2025-07-11View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)2578468081@qq.comKunming Medical UniversityWen Gao2025-07-11View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)2578468081@qq.comKunming Medical UniversityWen Gao2025-07-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)2578468081@qq.comKunming Medical UniversityWen Gao2025-07-11View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tabernaemontana pachysiphon
      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
logP2.57ChemAxon
pKa (Strongest Acidic)15.09ChemAxon
pKa (Strongest Basic)8.27ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area84.02 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity116.83 m³·mol⁻¹ChemAxon
Polarizability47.98 ųChemAxon
Number of Rings5ChemAxon
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. Gao W, Wu S, Wang H, Yasmin S, Yin S, Ma J, Lei X, Ouyang P, Hu W, Ding C: New iboga-type indole alkaloids with anti-glioma activity from Tabernaemontana pachysiphon. Fitoterapia. 2025 Jun 20;185:106707. doi: 10.1016/j.fitote.2025.106707. [PubMed:40544889 ]
  2. DOI: 10.1016/j.fitote.2025.106707