NP-MRD: Showing NP-Card for (1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23r,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate (NP0231016)

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Record Information

Version

2.0

Created at

2022-09-06 11:40:44 UTC

Updated at

2022-09-06 11:40:44 UTC

NP-MRD ID

NP0231016

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23r,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate

Description

(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-22-yl 3,4-dimethoxybenzoate 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,16r,18s,19s,22s,23r,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-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. Based on a literature review very few articles have been published on (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-22-yl 3,4-dimethoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062213402D          

 54 61  0  0  1  0            999 V2000
    0.6590    5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    4.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    4.0104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2340    4.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    3.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    2.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    3.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    2.5035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9932    2.4637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4397    3.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    1.7302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9243    1.0364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3018    0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -0.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7050   -1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5724    0.9568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9147    2.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    2.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    1.0762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4881    0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2790    0.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    0.6108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7481    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2587    0.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -1.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6656    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002    1.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    0.4109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6614   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    1.1737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5333    1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    2.2335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4105    3.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.6970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7227    1.8098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2797    2.5057    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  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  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  6  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 14  1  6  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 12 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 34 43  1  0  0  0  0
 30 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 26 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 28 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 26  1  1  0  0  0
 52 53  1  0  0  0  0
 24 53  1  0  0  0  0
  8 53  1  0  0  0  0
 53 54  1  1  0  0  0
M  END

     RDKit          2D

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M  END


  Mrv1652309062213402D          

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  8  9  1  0  0  0  0
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 11  9  1  6  0  0  0
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 24 53  1  0  0  0  0
  8 53  1  0  0  0  0
 53 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0231016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@]5(O)[C@@H](C[C@@H](O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)C1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H59NO12/c1-8-21(3)35(45)53-34-32(44)31-23(19-42-18-20(2)9-12-29(42)38(31,5)47)24-17-39-33(40(24,34)48)25(43)16-28-37(39,4)14-13-30(41(28,49)54-39)52-36(46)22-10-11-26(50-6)27(15-22)51-7/h10-11,15,20-21,23-25,28-34,43-44,47-49H,8-9,12-14,16-19H2,1-7H3/t20-,21+,23-,24-,25+,28-,29-,30-,31+,32+,33+,34-,37-,38+,39+,40-,41+/m0/s1

> <INCHI_KEY>
SEDYNUHTSUXLHA-KHBONIFUSA-N

> <FORMULA>
C41H59NO12

> <MOLECULAR_WEIGHT>
757.918

> <EXACT_MASS>
757.403726344

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
37.220060958408176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl 3,4-dimethoxybenzoate

> <JCHEM_LOGP>
2.802740327333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.018647297025904

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.883047438855591

> <JCHEM_PKA_STRONGEST_BASIC>
7.9712276576683925

> <JCHEM_POLAR_SURFACE_AREA>
184.67999999999998

> <JCHEM_REFRACTIVITY>
193.68069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.230  10.150   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.935   8.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.101   7.486   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.437   7.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.806   6.117   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.973   4.822   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.344   6.042   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.049   4.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.587   4.599   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.421   5.894   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.292   3.230   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.459   1.935   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.163   0.565   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       7.702   0.491   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.406  -0.878   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.945  -0.952   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.649  -2.322   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.778   0.342   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.073   1.712   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.535   1.786   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.830   3.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.174   3.907   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.958   4.690   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.920   2.009   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.778   0.928   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.309   1.574   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.521   0.167   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.343   1.140   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.396   2.679   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.719   0.297   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.216   0.656   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.276  -0.461   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.838  -1.938   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.774  -0.102   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.833  -1.220   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.331  -0.861   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.769   0.616   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -11.266   0.975   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -12.326  -0.143   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.709   1.733   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.147   3.209   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.087   4.327   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.211   1.374   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.897  -1.043   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.362  -0.852   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.022   0.767   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.235  -0.123   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.063   2.191   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.996   3.725   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.461   4.169   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.766   5.679   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.662   3.168   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.216   3.378   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.389   4.677   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   53                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   21                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20   11   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   12   25   53                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   46   52                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30   48                                             
CONECT   29   28                                                            
CONECT   30   28   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   34                                                       
CONECT   44   30   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   26   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   28   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   26   53                                                  
CONECT   53   52   24    8   54                                             
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-10,12,14,16,23-Pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosan-22-yl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₄₁H₅₉NO₁₂

Average Mass

757.9180 Da

Monoisotopic Mass

757.40373 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@]5(O)[C@@H](C[C@@H](O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)C1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C41H59NO12/c1-8-21(3)35(45)53-34-32(44)31-23(19-42-18-20(2)9-12-29(42)38(31,5)47)24-17-39-33(40(24,34)48)25(43)16-28-37(39,4)14-13-30(41(28,49)54-39)52-36(46)22-10-11-26(50-6)27(15-22)51-7/h10-11,15,20-21,23-25,28-34,43-44,47-49H,8-9,12-14,16-19H2,1-7H3/t20-,21+,23-,24-,25+,28-,29-,30-,31+,32+,33+,34-,37-,38+,39+,40-,41+/m0/s1

InChI Key

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

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

163022319

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23r,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate (NP0231016)

MOL for NP0231016 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23r,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-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 NP0231016 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23r,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-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 NP0231016 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23r,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-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 NP0231016 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23r,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-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 NP0231016 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23r,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-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 NP0231016 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23r,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-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 NP0231016 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23r,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-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 NP0231016 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23r,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-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 NP0231016 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23r,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-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 NP0231016 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23r,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)