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Showing NP-Card for (-)-Polyneuridine (NP0067447)

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Record Information
Version2.0
Created at2022-04-28 12:18:10 UTC
Updated at2022-04-28 12:18:10 UTC
NP-MRD IDNP0067447
Secondary Accession NumbersNone
Natural Product Identification
Common Name(-)-Polyneuridine
Description (-)-Polyneuridine is found in Aspidosperma dasycarpon A.DC., Aspidosperma polyneuron, Strychnos ignatti Berg. and Tabernaemontana coffeoides Boj..
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0067447 ((-)-Polyneuridine)


  Mrv1652304282214182D          

 26 30  0  0  1  0            999 V2000
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   -0.2988   -1.4991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4993   -1.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8568   -0.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112    0.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4277   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1493   -0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -1.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596   -2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -2.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
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 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  1  0  0  0  0
  1 20  1  6  0  0  0
  2 21  1  6  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
Download

3D MOL for NP0067447 ((-)-Polyneuridine)

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3D SDF for NP0067447 ((-)-Polyneuridine)

  Mrv1652304282214182D          

 26 30  0  0  1  0            999 V2000
   -0.7283   -0.8107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2988   -1.4991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4993   -1.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8568   -0.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112    0.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -0.2197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4277   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -1.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596   -2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -2.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  2  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  1  0  0  0  0
  1 20  1  6  0  0  0
  2 21  1  6  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067447

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(CO)[C@@H]2CC3=C(NC4=CC=CC=C34)[C@@H]3C[C@@H]1\C(CN23)=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17+,18+,21+/m1/s1

> <INCHI_KEY>
RCEFXZXHYFOPIE-PYBWPFJLSA-N

> <FORMULA>
C21H24N2O3

> <MOLECULAR_WEIGHT>
352.434

> <EXACT_MASS>
352.178692641

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76091657527668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,12S,13S,14R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4,6,8-tetraene-13-carboxylate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.0383856056666665

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.418616498293755

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.685886597791662

> <JCHEM_PKA_STRONGEST_BASIC>
5.958648677287674

> <JCHEM_POLAR_SURFACE_AREA>
65.56

> <JCHEM_REFRACTIVITY>
100.14999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,12S,13S,14R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4,6,8-tetraene-13-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0067447 ((-)-Polyneuridine)
Download
PDB for NP0067447 ((-)-Polyneuridine)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.359  -1.513   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.558  -2.798   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.932  -2.630   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.599  -0.981   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.104   0.469   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.381   0.117   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.290   1.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.821   1.194   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.721  -0.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.665  -0.595   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.830   0.413   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.148  -0.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.622   0.063   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.745  -0.990   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.395  -2.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.921  -2.937   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.798  -1.883   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.263  -2.014   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.277  -3.333   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.115  -0.289   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.809  -3.697   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.212  -3.062   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.485  -4.337   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.780  -5.169   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.884  -5.042   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.957  -6.581   0.000  0.00  0.00           C+0
CONECT    1    2    6   20                                                  
CONECT    2    1    3   21   23                                             
CONECT    3    2    4   19                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10   20                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18    3                                                       
CONECT   20    9    1                                                       
CONECT   21    2   22                                                       
CONECT   22   21                                                            
CONECT   23    2   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

Download
3D PDB for NP0067447 ((-)-Polyneuridine)
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SMILES for NP0067447 ((-)-Polyneuridine)
COC(=O)[C@]1(CO)[C@@H]2CC3=C(NC4=CC=CC=C34)[C@@H]3C[C@@H]1\C(CN23)=C/C
Download
INCHI for NP0067447 ((-)-Polyneuridine)
InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17+,18+,21+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC21H24N2O3
Average Mass352.4340 Da
Monoisotopic Mass352.17869 Da
IUPAC Namemethyl (1S,12S,13S,14R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4,6,8-tetraene-13-carboxylate
Traditional Namemethyl (1S,12S,13S,14R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)[C@]1(CO)[C@@H]2CC3=C(NC4=CC=CC=C34)[C@@H]3C[C@@H]1\C(CN23)=C/C
InChI Identifier
InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17+,18+,21+/m1/s1
InChI KeyRCEFXZXHYFOPIE-PYBWPFJLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aspidosperma dasycarpon A.DC.Plant
Aspidosperma polyneuronPlant
Strychnos ignatti Berg.Plant
Tabernaemontana coffeoides Boj.Plant
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
logP2.63ALOGPS
logP2.04ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)14.69ChemAxon
pKa (Strongest Basic)5.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area65.56 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity100.15 m³·mol⁻¹ChemAxon
Polarizability39.76 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available