Np mrd loader

Showing NP-Card for Coscinoderine G (NP0331847)

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Record Information
Version2.0
Created at2023-09-26 20:08:19 UTC
Updated at2024-09-03 04:17:12 UTC
NP-MRD IDNP0331847
Natural Product DOIhttps://doi.org/10.57994/0953
Secondary Accession NumbersNone
Natural Product Identification
Common NameCoscinoderine G
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331847 (Coscinoderine G)


  Mrv2104 09262320082D          

 31 32  0  0  1  0            999 V2000
    5.9149   -2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698   -3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178   -4.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -3.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -4.5148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7068   -3.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617   -3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -4.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262   -4.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463   -5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -4.9997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8067   -4.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768   -3.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358   -3.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8879   -2.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6948   -2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2469   -2.1354    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9919   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849   -1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0538   -2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3088   -3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1157   -3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707   -4.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1777   -4.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8186   -4.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567   -3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9498   -3.5332    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  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  1  19   1
M  END
Download

3D MOL for NP0331847 (Coscinoderine G)

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3D SDF for NP0331847 (Coscinoderine G)

  Mrv2104 09262320082D          

 31 32  0  0  1  0            999 V2000
    5.9149   -2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698   -3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178   -4.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -3.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -4.5148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7068   -3.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617   -3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -4.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262   -4.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463   -5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -4.9997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8067   -4.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768   -3.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358   -3.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8879   -2.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6948   -2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2469   -2.1354    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9919   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849   -1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0538   -2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3088   -3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1157   -3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707   -4.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1777   -4.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8186   -4.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567   -3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9498   -3.5332    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  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
NP0331847

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[N+]1=C(CCC\C=C(/C)CC[C@@]2(CCC[C@H]2C)C(C)=C)C=CC(CC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H43NO2/c1-21(2)19-29-20-25(18-27(30)31)13-14-26(29)12-8-7-10-23(5)15-17-28(22(3)4)16-9-11-24(28)6/h10,13-14,20-21,24H,3,7-9,11-12,15-19H2,1-2,4-6H3/p+1/b23-10+/t24-,28+/m1/s1

> <INCHI_KEY>
CMQQWWFBWQYAAP-PCSSEBNNSA-O

> <FORMULA>
C28H44NO2

> <MOLECULAR_WEIGHT>
426.664

> <EXACT_MASS>
426.336656081

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.973623525442534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(carboxymethyl)-2-[(4E)-5-methyl-7-[(1R,2R)-2-methyl-1-(prop-1-en-2-yl)cyclopentyl]hept-4-en-1-yl]-1-(2-methylpropyl)pyridin-1-ium

> <JCHEM_LOGP>
2.7371722688615874

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.064495246153137

> <JCHEM_POLAR_SURFACE_AREA>
41.18

> <JCHEM_REFRACTIVITY>
132.081

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-(carboxymethyl)-2-[(4E)-5-methyl-7-[(1R,2R)-2-methyl-1-(prop-1-en-2-yl)cyclopentyl]hept-4-en-1-yl]-1-(2-methylpropyl)pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0331847 (Coscinoderine G)
Download
PDB for NP0331847 (Coscinoderine G)
HEADER    PROTEIN                                 26-SEP-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-SEP-23         0                                  
HETATM    1  C   UNK     0      11.041  -4.994   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.517  -6.459   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.487  -7.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.980  -7.283   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.950  -8.428   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.919  -7.283   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.395  -5.819   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.413  -7.603   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.196  -9.333   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.720 -10.797   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.180 -10.797   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.704  -9.333   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.239  -8.857   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.023  -6.779   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.054  -5.635   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.560  -5.955   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.591  -4.810   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.097  -5.131   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      19.127  -3.986   0.000  0.00  0.00           N+1
HETATM   20  C   UNK     0      18.652  -2.522   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.145  -2.201   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.115  -3.346   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.669  -0.737   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.634  -4.306   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.110  -5.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.616  -6.091   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.092  -7.556   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      24.598  -7.876   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      22.061  -8.700   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      20.079  -6.915   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.573  -6.595   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   12                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12                                                            
CONECT   14    2   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31                                                       
CONECT   31   30   18                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

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3D PDB for NP0331847 (Coscinoderine G)
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SMILES for NP0331847 (Coscinoderine G)
CC(C)C[N+]1=C(CCC\C=C(/C)CC[C@@]2(CCC[C@H]2C)C(C)=C)C=CC(CC(O)=O)=C1
Download
INCHI for NP0331847 (Coscinoderine G)
InChI=1S/C28H43NO2/c1-21(2)19-29-20-25(18-27(30)31)13-14-26(29)12-8-7-10-23(5)15-17-28(22(3)4)16-9-11-24(28)6/h10,13-14,20-21,24H,3,7-9,11-12,15-19H2,1-2,4-6H3/p+1/b23-10+/t24-,28+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC28H44NO2
Average Mass426.6640 Da
Monoisotopic Mass426.33666 Da
IUPAC Name5-(carboxymethyl)-2-[(4E)-5-methyl-7-[(1R,2R)-2-methyl-1-(prop-1-en-2-yl)cyclopentyl]hept-4-en-1-yl]-1-(2-methylpropyl)pyridin-1-ium
Traditional Name5-(carboxymethyl)-2-[(4E)-5-methyl-7-[(1R,2R)-2-methyl-1-(prop-1-en-2-yl)cyclopentyl]hept-4-en-1-yl]-1-(2-methylpropyl)pyridin-1-ium
CAS Registry NumberNot Available
SMILES
CC(C)C[N+]1=C(CCC\C=C(/C)CC[C@@]2(CCC[C@H]2C)C(C)=C)C=CC(CC(O)=O)=C1
InChI Identifier
InChI=1S/C28H43NO2/c1-21(2)19-29-20-25(18-27(30)31)13-14-26(29)12-8-7-10-23(5)15-17-28(22(3)4)16-9-11-24(28)6/h10,13-14,20-21,24H,3,7-9,11-12,15-19H2,1-2,4-6H3/p+1/b23-10+/t24-,28+/m1/s1
InChI KeyCMQQWWFBWQYAAP-PCSSEBNNSA-O
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)hnktran@kiost.ac.krNot AvailableNot Available2023-09-26View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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
logP2.74ChemAxon
pKa (Strongest Acidic)4.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.18 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity132.08 m³·mol⁻¹ChemAxon
Polarizability52.97 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available