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Showing NP-Card for Coixspirolactam A (NP0085115)

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Record Information
Version2.0
Created at2022-04-29 05:43:31 UTC
Updated at2022-04-29 05:43:31 UTC
NP-MRD IDNP0085115
Secondary Accession NumbersNone
Natural Product Identification
Common NameCoixspirolactam A
DescriptionCoixspirolactam A belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Coixspirolactam A is found in Coix lachryma-jobi var. ma-yuen. Based on a literature review very few articles have been published on Coixspirolactam A.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0085115 (Coixspirolactam A)


  Mrv1652304292207432D          

 15 17  0  0  1  0            999 V2000
    2.9316    2.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    0.8062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0834    1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    0.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079    1.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    1.8598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  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
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
Download

3D MOL for NP0085115 (Coixspirolactam A)

     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -3.5560    1.8338   -1.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    1.2466   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    0.1873   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -0.2732    0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7172    0.3182    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    1.4892    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -1.7314    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -2.4664    0.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -2.1422    0.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -0.9986    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -0.9078    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    0.3083   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    1.4321   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805    1.3476   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    0.1258    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    0.5497   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -0.6657   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -0.3944    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    0.6373    2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -3.1373    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -1.8057    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    0.4182   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    2.4166   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    2.2121   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6  2  1  0
 15 10  1  0
 15  4  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

3D SDF for NP0085115 (Coixspirolactam A)


  Mrv1652304292207432D          

 15 17  0  0  1  0            999 V2000
    2.9316    2.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    0.8062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0834    1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    0.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079    1.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    1.8598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  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
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085115

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1C[C@@]2(CO1)C(=O)NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C11H9NO3/c13-9-5-11(6-15-9)7-3-1-2-4-8(7)12-10(11)14/h1-4H,5-6H2,(H,12,14)/t11-/m0/s1

> <INCHI_KEY>
FUTFUHSQWAIQSA-NSHDSACASA-N

> <FORMULA>
C11H9NO3

> <MOLECULAR_WEIGHT>
203.197

> <EXACT_MASS>
203.058243154

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.526254199481002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-1,2-dihydrospiro[indole-3,3'-oxolane]-2,5'-dione

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.6790776353333332

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.106811030744385

> <JCHEM_PKA_STRONGEST_BASIC>
-6.015127723736502

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
53.20930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-1H-spiro[indole-3,3'-oxolane]-2,5'-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0085115 (Coixspirolactam A)

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PDB for NP0085115 (Coixspirolactam 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  O   UNK     0       5.472   3.990   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.257   3.044   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.307   1.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.756   2.028   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.701   0.813   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.837  -0.462   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.358  -0.034   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.361  -1.910   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.859   0.981   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.279  -0.446   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.754  -0.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.192   0.559   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.388   1.986   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.914   2.197   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.777   3.472   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4    7    9                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    3                                                       
CONECT    8    6                                                            
CONECT    9    3   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14    2                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

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3D PDB for NP0085115 (Coixspirolactam A)
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SMILES for NP0085115 (Coixspirolactam A)
O=C1C[C@@]2(CO1)C(=O)NC1=CC=CC=C21
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INCHI for NP0085115 (Coixspirolactam A)
InChI=1S/C11H9NO3/c13-9-5-11(6-15-9)7-3-1-2-4-8(7)12-10(11)14/h1-4H,5-6H2,(H,12,14)/t11-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H9NO3
Average Mass203.1970 Da
Monoisotopic Mass203.05824 Da
IUPAC Name(3R)-1,2-dihydrospiro[indole-3,3'-oxolane]-2,5'-dione
Traditional Name(3R)-1H-spiro[indole-3,3'-oxolane]-2,5'-dione
CAS Registry NumberNot Available
SMILES
O=C1C[C@@]2(CO1)C(=O)NC1=CC=CC=C21
InChI Identifier
InChI=1S/C11H9NO3/c13-9-5-11(6-15-9)7-3-1-2-4-8(7)12-10(11)14/h1-4H,5-6H2,(H,12,14)/t11-/m0/s1
InChI KeyFUTFUHSQWAIQSA-NSHDSACASA-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
Coix lachryma-jobi var. ma-yuenPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene  to form 2,3-dihydroindole.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassIndolines  
Direct ParentIndolines  
Alternative Parents
Substituents
  • Dihydroindole
    • 

  • Gamma butyrolactone
    • 

  • Benzenoid
    • 

  • Oxolane
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Lactam
    • 

  • Lactone
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen 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
logP1.01ALOGPS
logP0.68ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)13.11ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.4 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity53.21 m³·mol⁻¹ChemAxon
Polarizability19.53 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00054849  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101784884  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available