Np mrd loader

Record Information
Version2.0
Created at2025-07-03 08:45:20 UTC
Updated at2025-07-04 01:02:08 UTC
NP-MRD IDNP0351275
Natural Product DOIhttps://doi.org/10.57994/4266
Secondary Accession NumbersNone
Natural Product Identification
Common Name15α-Hydroxyjervine
Description 15α-Hydroxyjervine was first documented in 2025 (PMID: 40555354). Based on a literature review very few articles have been published on 15α-Hydroxyjervine.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H39NO4
Average Mass441.6120 Da
Monoisotopic Mass441.28791 Da
IUPAC Name(3S,3'R,3'aS,6'S,6aS,6bS,7S,7'aR,9R,11aS,11bR)-3,7-dihydroxy-3',6',10,11b-tetramethyl-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3'H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one
Traditional Name(3S,3'R,3'aS,6'S,6aS,6bS,7S,7'aR,9R,11aS,11bR)-3,7-dihydroxy-3',6',10,11b-tetramethyl-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one
CAS Registry NumberNot Available
SMILES
[H][C@@]12NC[C@@H](C)C[C@H]1O[C@]1(C[C@H](O)[C@]3([H])C(C(=O)[C@@]4([H])[C@@]3([H])CC=C3C[C@@H](O)CC[C@]43C)=C1C)[C@@H]2C
InChI Identifier
InChI=1S/C27H39NO4/c1-13-9-20-24(28-12-13)15(3)27(32-20)11-19(30)22-18-6-5-16-10-17(29)7-8-26(16,4)23(18)25(31)21(22)14(27)2/h5,13,15,17-20,22-24,28-30H,6-12H2,1-4H3/t13-,15+,17-,18-,19-,20+,22+,23+,24-,26-,27-/m0/s1
InChI KeyLFJVYCHFYVWQSA-IPJWKJCESA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)Not AvailableKIBDUDU2025-07-03View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)Not AvailableKIBDUDU2025-07-03View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)Not AvailableKIBDUDU2025-07-03View Spectrum
1D NMR13C NMR Spectrum (1D, 150.0 MHz, CD3OD, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600.0 MHz, CD3OD, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.0, CD3OD, simulated)2463651819@qq.comKIBDUDU2025-07-03View Spectrum
1D NMR13C NMR Spectrum (1D, 150.0, CD3OD, simulated)2463651819@qq.comKIBDUDU2025-07-03View Spectrum
Species
Species of Origin
Species NameSourceReference
Veratrum stenophyllum
      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
logP2ChemAxon
pKa (Strongest Acidic)14.75ChemAxon
pKa (Strongest Basic)10.02ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area78.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity124.44 m³·mol⁻¹ChemAxon
Polarizability51.76 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. DOI: 10.1016/j.fitote.2025.106694