NP-MRD: Showing NP-Card for 1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate (NP0247819)

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Record Information

Version

2.0

Created at

2022-09-07 09:48:02 UTC

Updated at

2022-09-07 09:48:02 UTC

NP-MRD ID

NP0247819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate

Description

1,10,24,26,27-Pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]Heptacosan-9-yl 4-hydroxy-3-methoxybenzoate belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids. 1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate is found in Veratrum oblongum. 1,10,24,26,27-Pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]Heptacosan-9-yl 4-hydroxy-3-methoxybenzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161509022D          

 47 54  0  0  0  0            999 V2000
   -5.2423   -2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993   -2.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1871   -1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -2.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -3.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0059   -1.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
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M  END

     RDKit          3D

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 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  6
 36 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 46  3  1  0
 25  9  1  0
 39 27  1  0
 22 12  1  0
 35 29  1  0
 25 14  1  0
 22 17  1  0
 42 18  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
 44 96  1  0
 45 97  1  0
 47 98  1  0
  9 52  1  1
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  6
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  6
 19 66  1  0
 20 67  1  1
 21 68  1  0
 21 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 27 73  1  1
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  1
 32 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  1
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  1
 40 92  1  1
 41 93  1  0
 42 94  1  1
 43 95  1  0
M  END


  Mrv1533004161509022D          

 47 54  0  0  0  0            999 V2000
   -5.2423   -2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993   -2.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -2.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -3.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -3.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -1.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    1.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    2.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    2.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.7687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305   -1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190   -2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5665   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1779   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533   -0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    1.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797    0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.2604    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 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  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 29 41  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 16 43  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 13 46  1  0  0  0  0
 18 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247819

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(=O)OC1CCC2(C)C3CCC4C5(O)C(CC24OCC13O)C1CN2CC(C)CCC2C(C)(O)C1C(O)C5O

> <INCHI_IDENTIFIER>
InChI=1S/C36H51NO10/c1-18-5-10-26-33(3,42)28-20(16-37(26)15-18)21-14-35-25(36(21,44)30(40)29(28)39)9-8-24-32(35,2)12-11-27(34(24,43)17-46-35)47-31(41)19-6-7-22(38)23(13-19)45-4/h6-7,13,18,20-21,24-30,38-40,42-44H,5,8-12,14-17H2,1-4H3

> <INCHI_KEY>
OTYDNJCLSWPYRM-UHFFFAOYSA-N

> <FORMULA>
C36H51NO10

> <MOLECULAR_WEIGHT>
657.801

> <EXACT_MASS>
657.351296846

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.43805073569564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
0.8638310360226442

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.503835273356131

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.02824823853316

> <JCHEM_PKA_STRONGEST_BASIC>
7.931850829537414

> <JCHEM_POLAR_SURFACE_AREA>
169.38

> <JCHEM_REFRACTIVITY>
169.59520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -9.786  -4.789   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.585  -3.824   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.150  -4.381   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.949  -3.416   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.514  -3.973   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.278  -5.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.479  -6.460   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.914  -5.903   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.115  -6.868   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.313  -3.009   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.549  -1.487   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.878  -3.566   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.677  -2.601   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.968  -3.054   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.382  -2.074   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.743  -0.458   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.141   1.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.253   0.220   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.546   1.759   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.027   2.234   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.149   1.082   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.650   1.384   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.773   2.650   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.464   2.692   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.739   4.050   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.003   2.641   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.817   3.948   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.728   1.282   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.915  -0.025   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.640  -1.384   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       9.179  -1.435   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       9.904  -2.793   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.444  -2.845   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.169  -4.203   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.257  -1.537   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.532  -0.179   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.993  -0.128   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.268   1.231   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.600   2.003   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.372   2.767   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.375   0.026   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.328  -1.117   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.845  -0.563   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.612  -1.892   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.148  -2.064   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.763  -0.950   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.318   0.486   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   46                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   43                                             
CONECT   17   16                                                            
CONECT   18   16   19   46                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   43                                                  
CONECT   22   21   23   24   41                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   38                                                  
CONECT   29   28   30   41                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   31   38                                                  
CONECT   38   37   28   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   29   22   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   16   21   44                                             
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   13   18   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Value	Source
1,10,24,26,27-Pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0,.0,.0,.0,.0,]heptacosan-9-yl 4-hydroxy-3-methoxybenzoic acid	Generator
1,10,24,26,27-Pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoic acid	Generator

Chemical Formula

C₃₆H₅₁NO₁₀

Average Mass

657.8010 Da

Monoisotopic Mass

657.35130 Da

IUPAC Name

1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate

Traditional Name

1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(=O)OC1CCC2(C)C3CCC4C5(O)C(CC24OCC13O)C1CN2CC(C)CCC2C(C)(O)C1C(O)C5O

InChI Identifier

InChI=1S/C36H51NO10/c1-18-5-10-26-33(3,42)28-20(16-37(26)15-18)21-14-35-25(36(21,44)30(40)29(28)39)9-8-24-32(35,2)12-11-27(34(24,43)17-46-35)47-31(41)19-6-7-22(38)23(13-19)45-4/h6-7,13,18,20-21,24-30,38-40,42-44H,5,8-12,14-17H2,1-4H3

InChI Key

OTYDNJCLSWPYRM-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Veratrum oblongum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Cerveratrum-type alkaloids

Alternative Parents

Substituents

Cerveratrum-type alkaloid
Azasteroid
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
Benzoate ester
Methoxyphenol
Quinolizidine
Benzoic acid or derivatives
Alkaloid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Piperidine
Oxane
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Amino acid or derivatives
1,2-aminoalcohol
Carboxylic acid ester
Azacycle
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Dialkyl ether
Ether
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
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	1.85	ALOGPS
logP	0.86	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	7.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	169.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	169.6 m³·mol⁻¹	ChemAxon
Polarizability	72.44 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate (NP0247819)

MOL for NP0247819 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate)

3D MOL for NP0247819 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate)

3D SDF for NP0247819 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate)

3D-SDF for NP0247819 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate)

PDB for NP0247819 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate)

3D PDB for NP0247819 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate)

SMILES for NP0247819 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate)

INCHI for NP0247819 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate)

Structure for NP0247819 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate)

3D Structure for NP0247819 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate)