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Showing NP-Card for CBGB (NP0138420)

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Record Information
Version2.0
Created at2022-06-29 17:28:42 UTC
Updated at2022-06-29 17:28:42 UTC
NP-MRD IDNP0138420
Secondary Accession NumbersNone
Natural Product Identification
Common NameCBGB
Description Based on a literature review very few articles have been published on methyl (2E)-2-[(2R,4S,5S)-5-ethenyl-12-methoxy-7-oxo-7λ⁵,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1(10),11(16),12,14-tetraen-4-yl]-3-methoxyprop-2-enoate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0138420 (CBGB)


  Mrv1652309282217272D          

 31 34  0  0  1  0            999 V2000
    6.3618   -0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7145   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    1.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2489    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305    3.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    3.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542    2.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    1.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2672    0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726    1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    0.4596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8909   -0.2772    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2619   -1.0141    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4382   -0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    1.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    1.1504    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
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
Download

3D MOL for NP0138420 (CBGB)

Download
3D SDF for NP0138420 (CBGB)

  Mrv1652309282217272D          

 31 34  0  0  1  0            999 V2000
    6.3618   -0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7145   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    1.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2489    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305    3.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    3.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542    2.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    1.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2672    0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726    1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    0.4596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8909   -0.2772    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2619   -1.0141    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4382   -0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    1.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    1.1504    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
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_ID>
NP0138420

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@H]([C@@H](C[N+]1([O-])CCC1=C2NC2=CC=CC(OC)=C12)C=C)C(=C/OC)\C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O5/c1-5-14-12-25(27)10-9-15-21-18(7-6-8-20(21)29-3)24-22(15)19(25)11-16(14)17(13-28-2)23(26)30-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16+,19-,25?/m1/s1

> <INCHI_KEY>
OJKYJWDFFASHGX-AFFTTWQFSA-N

> <FORMULA>
C23H28N2O5

> <MOLECULAR_WEIGHT>
412.486

> <EXACT_MASS>
412.19982201

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.39457573822733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,12bR)-2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethenyl-8-methoxy-1H,2H,3H,4H,5H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-5-ium-5-olate

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.8712304170000014

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.249883653862959

> <JCHEM_PKA_STRONGEST_BASIC>
3.1767762628126963

> <JCHEM_POLAR_SURFACE_AREA>
83.61000000000001

> <JCHEM_REFRACTIVITY>
115.00220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,12bR)-2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethenyl-8-methoxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-5-ium-5-olate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0138420 (CBGB)
Download
PDB for NP0138420 (CBGB)
HEADER    PROTEIN                                 28-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-SEP-22         0                                  
HETATM    1  C   UNK     0      11.875  -0.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.183   0.594   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.645   0.682   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.800  -0.606   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.953   2.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.798   3.345   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.105   4.720   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.950   6.008   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.258   7.383   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.568   4.809   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.335   3.257   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.028   1.881   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.565   1.793   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.415   2.146   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.570   0.858   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.263  -0.517   0.000  0.00  0.00           N+1
HETATM   17  O   UNK     0       7.956  -1.893   0.000  0.00  0.00           O-1
HETATM   18  C   UNK     0       6.418  -1.805   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.881  -1.717   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       5.878   2.234   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       5.033   0.946   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.188  -0.341   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.702   0.064   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.407  -0.768   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.480  -2.307   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.849  -3.012   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.038  -0.063   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.035   1.476   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.260   2.308   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.629   1.603   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       4.070   2.147   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3   16                                                       
CONECT    5    3    6   14                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    5   15                                                       
CONECT   15   14   16   20   21                                             
CONECT   16   15    4   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   22                                                       
CONECT   20   15                                                            
CONECT   21   15   22   31                                                  
CONECT   22   21   19   23                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   23   31                                                  
CONECT   31   30   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

Download
3D PDB for NP0138420 (CBGB)
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SMILES for NP0138420 (CBGB)
[H][C@]12C[C@@H]([C@@H](C[N+]1([O-])CCC1=C2NC2=CC=CC(OC)=C12)C=C)C(=C/OC)\C(=O)OC
Download
INCHI for NP0138420 (CBGB)
InChI=1S/C23H28N2O5/c1-5-14-12-25(27)10-9-15-21-18(7-6-8-20(21)29-3)24-22(15)19(25)11-16(14)17(13-28-2)23(26)30-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16+,19-,25?/m1/s1
Download
View in JSmol
Synonyms
ValueSource
Methyl (2E)-2-[(2R,4S,5S)-5-ethenyl-12-methoxy-7-oxo-7,17-diazatetracyclo[8.7.0.0,.0,]heptadeca-1(10),11(16),12,14-tetraen-4-yl]-3-methoxyprop-2-enoic acidGenerator
Chemical FormulaC20H30O2
Average Mass302.4580 Da
Monoisotopic Mass302.22458 Da
IUPAC Name(2S,3S,12bR)-2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethenyl-8-methoxy-1H,2H,3H,4H,5H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-5-ium-5-olate
Traditional Name(2S,3S,12bR)-2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethenyl-8-methoxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-5-ium-5-olate
CAS Registry NumberNot Available
SMILES
CCCCC1=CC(O)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1
InChI Identifier
InChI=1S/C20H30O2/c1-5-6-10-17-13-19(21)18(20(22)14-17)12-11-16(4)9-7-8-15(2)3/h8,11,13-14,21-22H,5-7,9-10,12H2,1-4H3/b16-11+
InChI KeyLXMICYYYVWWGAM-LFIBNONCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
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
logP1.94ALOGPS
logP1.87ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)14.25ChemAxon
pKa (Strongest Basic)3.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.61 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity115 m³·mol⁻¹ChemAxon
Polarizability45.39 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References