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Showing NP-Card for Lyciumine B (NP0350941)

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Record Information
Version2.0
Created at2025-04-12 01:53:55 UTC
Updated at2025-06-11 05:37:16 UTC
NP-MRD IDNP0350941
Natural Product DOIhttps://doi.org/10.57994/3926
Secondary Accession NumbersNone
Natural Product Identification
Common NameLyciumine B
Description Based on a literature review very few articles have been published on Lyciumine B.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0350941 (Lyciumine B)


  Mrv2104 01232304202D          

 12 14  0  0  0  0            999 V2000
    2.7276   -1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
Download

3D MOL for NP0350941 (Lyciumine B)

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3D SDF for NP0350941 (Lyciumine B)

  Mrv2104 01232304202D          

 12 14  0  0  0  0            999 V2000
    2.7276   -1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350941

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CCC2=C1N1CCCC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO/c12-9-4-3-7-6-8-2-1-5-11(8)10(7)9/h6H,1-5H2

> <INCHI_KEY>
IVVZGUSDWVKMJP-UHFFFAOYSA-N

> <FORMULA>
C10H11NO

> <MOLECULAR_WEIGHT>
161.204

> <EXACT_MASS>
161.084063978

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.050958902795223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1H,2H,3H,5H,6H,7H-cyclopenta[b]pyrrolizin-3-one

> <JCHEM_LOGP>
1.3086681403333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.688603792328706

> <JCHEM_PKA_STRONGEST_BASIC>
-7.8600524471942315

> <JCHEM_POLAR_SURFACE_AREA>
22.0

> <JCHEM_REFRACTIVITY>
47.2008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1H,2H,5H,6H,7H-cyclopenta[b]pyrrolizin-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0350941 (Lyciumine B)
Download
PDB for NP0350941 (Lyciumine B)
HEADER    PROTEIN                                 23-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-23         0                                  
HETATM    1  O   UNK     0       5.092  -2.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.092  -0.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.337   0.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.862   1.830   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.322   1.830   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.846   0.365   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.306   0.365   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.060  -0.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.186   0.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.290   1.830   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.830   1.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.076   2.735   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    7   10   12                                                  
CONECT   12   11    5                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   28    0
END

Download
3D PDB for NP0350941 (Lyciumine B)
Download
SMILES for NP0350941 (Lyciumine B)
O=C1CCC2=C1N1CCCC1=C2
Download
INCHI for NP0350941 (Lyciumine B)
InChI=1S/C10H11NO/c12-9-4-3-7-6-8-2-1-5-11(8)10(7)9/h6H,1-5H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H11NO
Average Mass161.2040 Da
Monoisotopic Mass161.08406 Da
IUPAC Name1H,2H,3H,5H,6H,7H-cyclopenta[b]pyrrolizin-3-one
Traditional Name1H,2H,5H,6H,7H-cyclopenta[b]pyrrolizin-3-one
CAS Registry NumberNot Available
SMILES
O=C1CCC2=C1N1CCCC1=C2
InChI Identifier
InChI=1S/C10H11NO/c12-9-4-3-7-6-8-2-1-5-11(8)10(7)9/h6H,1-5H2
InChI KeyIVVZGUSDWVKMJP-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-04-12View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-04-12View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-04-12View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-04-12View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-04-12View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-04-12View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lycium barbarum
      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
logP1.31ChemAxon
pKa (Strongest Acidic)16.69ChemAxon
pKa (Strongest Basic)-7.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.2 m³·mol⁻¹ChemAxon
Polarizability18.05 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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