NP-MRD: Showing NP-Card for Herveline B (NP0069942)

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Record Information

Version

2.0

Created at

2022-04-28 15:14:27 UTC

Updated at

2022-04-28 15:14:27 UTC

NP-MRD ID

NP0069942

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Herveline B

Description

Herveline B belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Herveline B is found in Hernandia voyronii. Herveline B was first documented in 1998 (PMID: 17253219). Based on a literature review very few articles have been published on Herveline B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217142D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282217142D          

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   -0.9280   -2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -2.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843   -1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -1.7928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4927   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    0.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2478   -0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -1.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -1.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -4.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   -4.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -2.8594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   -2.4469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0714   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293    0.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6438   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 15 20  1  1  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 37 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069942

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C[C@@H]2N(C)CCC3=CC(OC)=C(OC4=C(OC)C(OC)=CC5=C4C[C@@H]4N(C)[C@H]5CC5=C4C=C(O)C(OC)=C5)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H44N2O7/c1-40-13-12-23-16-35(45-5)36(20-27(23)30(40)14-22-8-10-25(43-3)11-9-22)48-38-29-18-32-26-19-33(42)34(44-4)17-24(26)15-31(41(32)2)28(29)21-37(46-6)39(38)47-7/h8-11,16-17,19-21,30-32,42H,12-15,18H2,1-7H3/t30-,31-,32-/m0/s1

> <INCHI_KEY>
NEXRVQBAVZJJFM-CPCREDONSA-N

> <FORMULA>
C39H44N2O7

> <MOLECULAR_WEIGHT>
652.788

> <EXACT_MASS>
652.314851765

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
72.52904497343712

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9S)-5,12,13-trimethoxy-14-{[(1S)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-17-methyl-17-azatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadeca-2(7),3,5,10(15),11,13-hexaen-4-ol

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
6.197740313570579

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.091859404568048

> <JCHEM_PKA_STRONGEST_BASIC>
8.232402721144723

> <JCHEM_POLAR_SURFACE_AREA>
82.09000000000002

> <JCHEM_REFRACTIVITY>
186.6006999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S)-5,12,13-trimethoxy-14-{[(1S)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy}-17-methyl-17-azatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadeca-2(7),3,5,10(15),11,13-hexaen-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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      -3.066  -4.568   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.400  -5.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.400  -6.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.066  -7.648   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.732  -6.878   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.732  -5.338   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.399  -4.568   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.399  -3.028   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.732  -2.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.732  -0.718   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.399   0.052   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.935  -0.718   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.935  -2.258   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.024  -3.346   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.564  -3.346   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.653  -2.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.653  -0.718   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.564   0.371   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.024   0.371   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.329  -1.680   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.832  -1.321   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.987   0.052   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.320  -0.718   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.320  -2.258   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.987  -3.028   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.654  -3.028   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.654   0.052   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.654   1.592   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.066   0.052   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.066   1.592   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.066  -3.028   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.400  -2.258   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.399  -7.648   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.935  -6.878   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.733  -7.648   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.067  -6.878   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -7.067  -5.338   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -5.733  -4.568   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.733  -3.028   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.067  -2.258   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.401  -3.028   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.734  -2.258   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.734  -0.718   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.401   0.052   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.067  -0.718   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -11.068   0.052   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -12.402  -0.718   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.401  -4.568   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   38                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   31                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   16                                                       
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27                                                            
CONECT   29   10   30                                                       
CONECT   30   29                                                            
CONECT   31    9   32                                                       
CONECT   32   31                                                            
CONECT   33    5   34                                                       
CONECT   34   33                                                            
CONECT   35    3   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   48                                                  
CONECT   38   37    2   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   43   47                                                       
CONECT   47   46                                                            
CONECT   48   37                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₄N₂O₇

Average Mass

652.7880 Da

Monoisotopic Mass

652.31485 Da

IUPAC Name

(1S,9S)-5,12,13-trimethoxy-14-{[(1S)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-17-methyl-17-azatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadeca-2(7),3,5,10(15),11,13-hexaen-4-ol

Traditional Name

(1S,9S)-5,12,13-trimethoxy-14-{[(1S)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy}-17-methyl-17-azatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadeca-2(7),3,5,10(15),11,13-hexaen-4-ol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C[C@@H]2N(C)CCC3=CC(OC)=C(OC4=C(OC)C(OC)=CC5=C4C[C@@H]4N(C)[C@H]5CC5=C4C=C(O)C(OC)=C5)C=C23)C=C1

InChI Identifier

InChI=1S/C39H44N2O7/c1-40-13-12-23-16-35(45-5)36(20-27(23)30(40)14-22-8-10-25(43-3)11-9-22)48-38-29-18-32-26-19-33(42)34(44-4)17-24(26)15-31(41(32)2)28(29)21-37(46-6)39(38)47-7/h8-11,16-17,19-21,30-32,42H,12-15,18H2,1-7H3/t30-,31-,32-/m0/s1

InChI Key

NEXRVQBAVZJJFM-CPCREDONSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hernandia voyronii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Pavine skeleton
Benzylisoquinoline
Diaryl ether
Tetrahydroisoquinoline
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.34	ALOGPS
logP	6.2	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.09	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.09 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	186.6 m³·mol⁻¹	ChemAxon
Polarizability	72.53 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028342

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101670245

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rasoanaivo P, Ratsimamanga-Urverg S, Rafatro H, Ramanitrahasimbola D, Palazzino G, Galeffi C, Nicoletti M: Alkaloids of Hernandia voyronii: chloroquine-potentiating activity and structure elucidation of herveline D. Planta Med. 1998 Feb;64(1):58-62. doi: 10.1055/s-2006-957367. [PubMed:17253219 ]

Showing NP-Card for Herveline B (NP0069942)

MOL for NP0069942 (Herveline B)

3D MOL for NP0069942 (Herveline B)

3D SDF for NP0069942 (Herveline B)

3D-SDF for NP0069942 (Herveline B)

PDB for NP0069942 (Herveline B)

3D PDB for NP0069942 (Herveline B)

SMILES for NP0069942 (Herveline B)

INCHI for NP0069942 (Herveline B)

Structure for NP0069942 (Herveline B)

3D Structure for NP0069942 (Herveline B)