Np mrd loader

Record Information
Version2.0
Created at2024-05-09 00:12:29 UTC
Updated at2024-09-03 04:21:11 UTC
NP-MRD IDNP0333096
Natural Product DOIhttps://doi.org/10.57994/2395
Secondary Accession NumbersNone
Natural Product Identification
Common NameWulfenioidin I
DescriptionWulfenioidin I belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Wulfenioidin I was first documented in 2023 (PMID: 37737089). Based on a literature review very few articles have been published on Wulfenioidin I.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H31NO
Average Mass325.4960 Da
Monoisotopic Mass325.24056 Da
IUPAC Name(11aS)-2,8,8,11a-tetramethyl-4-(propan-2-yl)-6H,7H,7aH,8H,9H,10H,11H,11aH-phenanthro[3,4-d][1,3]oxazole
Traditional Name(11aS)-4-isopropyl-2,8,8,11a-tetramethyl-6H,7H,7aH,9H,10H,11H-phenanthro[3,4-d][1,3]oxazole
CAS Registry NumberNot Available
SMILES
CC(C)C1=C2N=C(C)OC2=C2C(CCC3C(C)(C)CCC[C@]23C)=C1
InChI Identifier
InChI=1S/C22H31NO/c1-13(2)16-12-15-8-9-17-21(4,5)10-7-11-22(17,6)18(15)20-19(16)23-14(3)24-20/h12-13,17H,7-11H2,1-6H3/t17?,22-/m0/s1
InChI KeyLBBJGNCNTGNGEH-UGNFMNBCSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)393439209@qq.com and liumf@scut.edu.cnNot AvailableNot Available2024-05-09View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)393439209@qq.com and liumf@scut.edu.cnNot AvailableNot Available2024-05-09View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)393439209@qq.com and liumf@scut.edu.cnNot AvailableNot Available2024-05-09View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)393439209@qq.com and liumf@scut.edu.cnNot AvailableNot Available2024-05-09View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)393439209@qq.com and liumf@scut.edu.cnNot AvailableNot Available2024-05-09View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)393439209@qq.com and liumf@scut.edu.cnNot AvailableNot Available2024-05-09View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)393439209@qq.com and liumf@scut.edu.cnNot AvailableNot Available2024-05-09View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)393439209@qq.com and liumf@scut.edu.cnNot AvailableNot Available2024-05-09View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400.15247109, CDCl3, simulated)Not AvailableNot AvailableNot Available2024-05-09View Spectrum
Species
Species of Origin
Species NameSourceReference
wulfenioides
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Phenanthrene
  • Tetralin
  • Benzenoid
  • Heteroaromatic compound
  • Oxazoline
  • Oxazole
  • Azole
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP6.03ChemAxon
pKa (Strongest Basic)1.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity98.83 m³·mol⁻¹ChemAxon
Polarizability40.24 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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. Tu WC, Huang YX, Li B, Jiang YJ, Yang QY, Zeb MA, Yang PY, Wang HJ, Li XL, Xiao WL, Zheng CB, Liu MF: Wulfenioidins D-N, Structurally Diverse Diterpenoids with Anti-Zika Virus Activity Isolated from Orthosiphon wulfenioides. J Nat Prod. 2023 Oct 27;86(10):2348-2359. doi: 10.1021/acs.jnatprod.3c00543. Epub 2023 Sep 22. [PubMed:37737089 ]