NP-MRD: Showing NP-Card for (1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23r,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate (NP0262646)

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Record Information

Version

2.0

Created at

2022-09-08 05:32:55 UTC

Updated at

2022-09-08 05:32:55 UTC

NP-MRD ID

NP0262646

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23r,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate

Description

Veratroylzygadenine 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. (1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23r,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate is found in Veratrum album. (1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23r,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate was first documented in 2008 (PMID: 18636372). Based on a literature review very few articles have been published on Veratroylzygadenine (PMID: 30187929).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082207322D          

 47 54  0  0  1  0            999 V2000
   -5.3044   -3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          2D

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 40 42  1  0
 42 43  1  0
 45  3  1  0
 25 10  1  0
 39 27  1  0
 23 13  1  0
 35 29  1  0
 25 15  1  0
 23 18  1  0
 42 19  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  5 52  1  0
 44 95  1  0
 47 96  1  0
 47 97  1  0
 47 98  1  0
 10 53  1  6
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  1
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  1
 20 67  1  0
 21 68  1  6
 22 69  1  0
 22 70  1  0
 26 71  1  0
 27 72  1  1
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  6
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  6
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 39 90  1  6
 40 91  1  6
 41 92  1  0
 42 93  1  1
 43 94  1  0
M  END


  Mrv1652309082207322D          

 47 54  0  0  1  0            999 V2000
   -5.3044   -3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -2.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -2.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -1.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -1.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1181   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -0.7114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5847   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2111    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.5428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3702    0.7100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9113    1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -0.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1244   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3834   -0.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -0.4649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6337    0.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.0921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9125   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -0.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179   -1.6963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2777   -2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811   -1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -0.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8388    0.5310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6324    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546    1.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.5907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    1.3331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1193    2.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    1.3928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4736    2.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -4.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -4.2123    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  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
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  6  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  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  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 39 36  1  6  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  1  0  0  0
  6 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(O)[C@@H](C[C@]24O[C@@]13O)[C@@H]1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5O

> <INCHI_IDENTIFIER>
InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18-,20-,21-,24-,25+,26-,27-,28+,29+,30-,32-,33+,34+,35-,36+/m0/s1

> <INCHI_KEY>
LQZYJVWXEFXUJG-QVMLKMJVSA-N

> <FORMULA>
C36H51NO10

> <MOLECULAR_WEIGHT>
657.801

> <EXACT_MASS>
657.351296846

> <ALOGPS_LOGP>
1.93

> <ALOGPS_LOGS>
-3.30

> <ALOGPS_SOLUBILITY>
3.30e-01 g/l

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.902  -6.710   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.413  -5.249   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.904  -4.942   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.415  -3.482   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.906  -3.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.886  -4.328   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.376  -4.021   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.356  -5.175   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.888  -2.561   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.379  -2.254   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.220  -3.293   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.297  -2.909   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.626  -1.328   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.958  -2.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.319  -0.032   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.394   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.818   2.068   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923   1.013   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.424   1.325   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.568   2.605   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.096  -0.060   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.965  -1.140   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.462  -0.587   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.716  -1.725   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.730  -0.868   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.183   0.604   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.632  -0.172   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.303  -1.558   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       8.839  -1.669   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       9.511  -3.055   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.047  -3.166   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.718  -4.552   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.911  -1.892   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.240  -0.506   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.704  -0.395   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.032   0.991   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.514   1.412   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.875   2.523   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.496   1.103   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.825   2.488   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.689   3.763   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.289   2.600   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.617   3.986   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.374  -5.789   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.883  -6.096   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.372  -7.556   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.881  -7.863   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   44                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   23                                             
CONECT   14   13                                                            
CONECT   15   13   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21   42                                             
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   13   24                                             
CONECT   24   23   25                                                       
CONECT   25   24   10   15   26                                             
CONECT   26   25                                                            
CONECT   27   21   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   29   36                                                  
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   27   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   19   43                                                  
CONECT   43   42                                                            
CONECT   44    6   45                                                       
CONECT   45   44    3   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₁NO₁₀

Average Mass

657.8010 Da

Monoisotopic Mass

657.35130 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(O)[C@@H](C[C@]24O[C@@]13O)[C@@H]1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5O

InChI Identifier

InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18-,20-,21-,24-,25+,26-,27-,28+,29+,30-,32-,33+,34+,35-,36+/m0/s1

InChI Key

LQZYJVWXEFXUJG-QVMLKMJVSA-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 album	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
M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Quinolizidine
Dimethoxybenzene
O-dimethoxybenzene
Benzoic acid or derivatives
Alkaloid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Oxepane
Alkyl aryl ether
Benzenoid
Piperidine
Monocyclic benzene moiety
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Tertiary aliphatic amine
1,2-aminoalcohol
Carboxylic acid ester
Hemiacetal
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Alcohol
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029204

Chemspider ID

19959897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23620249

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen J, Chen L, Li M, Sun Y: Quantitative determination of six steroid alkaloids by sensitive hydrophilic interaction liquid chromatography electrospray ionization mass spectrometry and its application to pharmacokinetic study in rats. Biomed Chromatogr. 2019 Jan;33(1):e4377. doi: 10.1002/bmc.4377. Epub 2018 Oct 9. [PubMed:30187929 ]
Cong Y, Wang JH, Wang R, Zeng YM, Liu CD, Li X: A study on the chemical constituents of Veratrum nigrum L. processed by rice vinegar. J Asian Nat Prod Res. 2008 Jul-Aug;10(7-8):619-24. doi: 10.1080/10286020802133266. [PubMed:18636372 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23r,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate (NP0262646)

MOL for NP0262646 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23r,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

3D MOL for NP0262646 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23r,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

3D SDF for NP0262646 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23r,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

3D-SDF for NP0262646 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23r,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

PDB for NP0262646 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23r,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

3D PDB for NP0262646 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23r,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

SMILES for NP0262646 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23r,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

INCHI for NP0262646 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23r,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

Structure for NP0262646 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23r,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

3D Structure for NP0262646 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23r,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)