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Showing NP-Card for Norpandamarilactonine A (NP0080772)

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Record Information
Version2.0
Created at2022-04-29 01:45:42 UTC
Updated at2022-04-29 01:45:42 UTC
NP-MRD IDNP0080772
Secondary Accession NumbersNone
Natural Product Identification
Common NameNorpandamarilactonine A
DescriptionNorpandamarilactonine A belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Norpandamarilactonine A is found in Pandanus amaryllifolius . Based on a literature review very few articles have been published on Norpandamarilactonine A.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0080772 (Norpandamarilactonine A)


  Mrv1652304292203462D          

 12 13  0  0  1  0            999 V2000
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.9422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6139   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -4.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  6  0  0  0
  3 12  1  0  0  0  0
M  END
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3D MOL for NP0080772 (Norpandamarilactonine A)

     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.8088   -0.3961    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -0.2610    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -0.9350    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.4973   -0.7454 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7449    0.1550    0.0588 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8250    0.7448   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    1.0617    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2889    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -0.7656    0.8773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    0.5114   -1.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.6728   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    1.4832   -1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -1.3060    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550   -0.5069    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    0.5054    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -1.7006    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.2903   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303    0.9925    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -0.0153   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    1.6480   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    1.2735   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    1.8429    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.9636    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -0.2217    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -1.7429    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 11  2  1  0
  9  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  6
  5 18  1  1
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
M  END
Download

3D SDF for NP0080772 (Norpandamarilactonine A)


  Mrv1652304292203462D          

 12 13  0  0  1  0            999 V2000
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.9422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6139   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -4.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  6  0  0  0
  3 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C[C@@H](OC1=O)[C@@H]1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-6-5-8(12-9(6)11)7-3-2-4-10-7/h5,7-8,10H,2-4H2,1H3/t7-,8+/m0/s1

> <INCHI_KEY>
LJJVKZSKPLBBSU-JGVFFNPUSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.208

> <EXACT_MASS>
167.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.990719054930178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-3-methyl-5-[(2S)-pyrrolidin-2-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
1.0930942696666675

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.009646036627593

> <JCHEM_PKA_STRONGEST_BASIC>
10.336636009914848

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
45.2103

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-3-methyl-5-[(2S)-pyrrolidin-2-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0080772 (Norpandamarilactonine A)

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PDB for NP0080772 (Norpandamarilactonine A)
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  C   UNK     0       2.345  -1.876   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.345  -0.336   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.591  -2.782   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.115  -4.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.575  -4.246   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.099  -2.782   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.670  -5.492   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.146  -6.957   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.100  -7.862   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.346  -6.957   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.870  -5.492   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.056  -2.306   0.000  0.00  0.00           C+0
CONECT    1    2    3    6                                                  
CONECT    2    1                                                            
CONECT    3    1    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    3                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0080772 (Norpandamarilactonine A)
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SMILES for NP0080772 (Norpandamarilactonine A)
CC1=C[C@@H](OC1=O)[C@@H]1CCCN1
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INCHI for NP0080772 (Norpandamarilactonine A)
InChI=1S/C9H13NO2/c1-6-5-8(12-9(6)11)7-3-2-4-10-7/h5,7-8,10H,2-4H2,1H3/t7-,8+/m0/s1
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View in JSmol
Synonyms
ValueSource
Nor-pandamarilactonine aMeSH
Chemical FormulaC9H13NO2
Average Mass167.2080 Da
Monoisotopic Mass167.09463 Da
IUPAC Name(5R)-3-methyl-5-[(2S)-pyrrolidin-2-yl]-2,5-dihydrofuran-2-one
Traditional Name(5R)-3-methyl-5-[(2S)-pyrrolidin-2-yl]-5H-furan-2-one
CAS Registry NumberNot Available
SMILES
CC1=C[C@@H](OC1=O)[C@@H]1CCCN1
InChI Identifier
InChI=1S/C9H13NO2/c1-6-5-8(12-9(6)11)7-3-2-4-10-7/h5,7-8,10H,2-4H2,1H3/t7-,8+/m0/s1
InChI KeyLJJVKZSKPLBBSU-JGVFFNPUSA-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
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassFuranones  
Direct ParentButenolides  
Alternative Parents
Substituents
  • 2-furanone
    • 

  • Pyrrolidine
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Amino acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Carboxylic acid derivative
    • 

  • Secondary aliphatic amine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Secondary amine
    • 

  • Azacycle
    • 

  • Hydrocarbon derivative
    • 

  • Amine
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP0.24ALOGPS
logP1.09ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)13.01ChemAxon
pKa (Strongest Basic)10.34ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.33 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.21 m³·mol⁻¹ChemAxon
Polarizability17.99 ųChemAxon
Number of Rings2ChemAxon
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 IDC00046210  
Chemspider ID9301773  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11126653  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References