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Showing NP-Card for Pandalizine B (NP0084317)

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Record Information
Version2.0
Created at2022-04-29 05:05:09 UTC
Updated at2022-04-29 05:05:09 UTC
NP-MRD IDNP0084317
Secondary Accession NumbersNone
Natural Product Identification
Common NamePandalizine B
Description Pandalizine B is found in Pandanus amaryllifolius .
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084317 (Pandalizine B)


  Mrv1652304292207052D          

 13 14  0  0  1  0            999 V2000
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8371   -1.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for NP0084317 (Pandalizine B)

     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.1031    1.2965   -2.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    0.1112   -1.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    0.2154   -0.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3908    0.6633    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -0.2522    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -0.1496    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659   -1.3798    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   -2.4673    1.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -1.0885    0.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -1.7965    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -0.8593   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    0.4536    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    1.1492    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    1.8038   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    2.0200   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    1.0303   -3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.6418   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233   -0.0012    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -1.0754    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    0.7073    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393   -2.0739    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -2.7270   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661   -1.3206   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -0.7451   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    0.2579    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    1.0688    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    2.0123   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    1.5051    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  2  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  9  3  1  0
  4  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
 13 27  1  0
 13 28  1  0
 12 25  1  0
 12 26  1  0
 11 23  1  0
 11 24  1  0
 10 21  1  0
 10 22  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  4 17  1  0
M  END
Download

3D SDF for NP0084317 (Pandalizine B)


  Mrv1652304292207052D          

 13 14  0  0  1  0            999 V2000
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8371   -1.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084317

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@]12CCCCN1C(=O)C(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2/c1-8-7-10(13-2)5-3-4-6-11(10)9(8)12/h7H,3-6H2,1-2H3/t10-/m1/s1

> <INCHI_KEY>
DOUHGUNUBIWXFA-SNVBAGLBSA-N

> <FORMULA>
C10H15NO2

> <MOLECULAR_WEIGHT>
181.235

> <EXACT_MASS>
181.110278727

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.62321617248078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8aR)-8a-methoxy-2-methyl-3,5,6,7,8,8a-hexahydroindolizin-3-one

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.3282224040000001

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3138861725698455

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
50.5921

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8aR)-8a-methoxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0084317 (Pandalizine B)

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PDB for NP0084317 (Pandalizine B)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       1.650   1.408   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.590  -0.533   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.429  -3.604   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.022  -4.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9   11                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11    2   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0084317 (Pandalizine B)
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SMILES for NP0084317 (Pandalizine B)
CO[C@@]12CCCCN1C(=O)C(C)=C2
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INCHI for NP0084317 (Pandalizine B)
InChI=1S/C10H15NO2/c1-8-7-10(13-2)5-3-4-6-11(10)9(8)12/h7H,3-6H2,1-2H3/t10-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H15NO2
Average Mass181.2350 Da
Monoisotopic Mass181.11028 Da
IUPAC Name(8aR)-8a-methoxy-2-methyl-3,5,6,7,8,8a-hexahydroindolizin-3-one
Traditional Name(8aR)-8a-methoxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one
CAS Registry NumberNot Available
SMILES
CO[C@@]12CCCCN1C(=O)C(C)=C2
InChI Identifier
InChI=1S/C10H15NO2/c1-8-7-10(13-2)5-3-4-6-11(10)9(8)12/h7H,3-6H2,1-2H3/t10-/m1/s1
InChI KeyDOUHGUNUBIWXFA-SNVBAGLBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pandanus amaryllifoliusPlant
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
logP0.97ALOGPS
logP1.33ChemAxon
logS-0.13ALOGPS
pKa (Strongest Basic)-0.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.59 m³·mol⁻¹ChemAxon
Polarizability19.62 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available