NP-MRD: Showing NP-Card for (2z)-4-[(1s,2s,6s,9s,10r,11s,12r,13r,15r,16r,19s,22r,23s)-22-[(2z)-3-carboxy-3-methylprop-2-en-1-yl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-13-yl]-2-methylbut-2-enoic acid (NP0294382)

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Record Information

Version

2.0

Created at

2022-09-10 02:54:05 UTC

Updated at

2022-09-10 02:54:05 UTC

NP-MRD ID

NP0294382

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-4-[(1s,2s,6s,9s,10r,11s,12r,13r,15r,16r,19s,22r,23s)-22-[(2z)-3-carboxy-3-methylprop-2-en-1-yl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-13-yl]-2-methylbut-2-enoic acid

Description

Stenophylline A belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. (2z)-4-[(1s,2s,6s,9s,10r,11s,12r,13r,15r,16r,19s,22r,23s)-22-[(2z)-3-carboxy-3-methylprop-2-en-1-yl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-13-yl]-2-methylbut-2-enoic acid is found in Veratrum nigrum. (2z)-4-[(1s,2s,6s,9s,10r,11s,12r,13r,15r,16r,19s,22r,23s)-22-[(2z)-3-carboxy-3-methylprop-2-en-1-yl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-13-yl]-2-methylbut-2-enoic acid was first documented in 1984 (PMID: 6496090). Based on a literature review very few articles have been published on Stenophylline A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102204542D          

 48 54  0  0  1  0            999 V2000
    4.0756   -4.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808   -4.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  1  6  0  0  0
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  9 10  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 41  1  1  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  1  0  0  0
  2 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

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   -3.6135   -0.4505   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44101  1  1
 45102  1  0
  6 55  1  0
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  3 52  1  0
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  1 51  1  0
 48103  1  0
  7 56  1  6
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 13 60  1  0
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 31 81  1  0
 32 82  1  6
 33 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
M  END


  Mrv1652309102204542D          

 48 54  0  0  1  0            999 V2000
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    4.9202   -2.0591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8502   -0.6319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4534   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2196   -1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -1.7862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1641   -2.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -1.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4127    0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7119   -0.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463    1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    1.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    0.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -0.5914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0511    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752    0.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761    0.9571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4531    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222   -0.5106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9452   -1.2444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3922   -1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212   -1.2848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7442   -2.0187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1912   -2.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690   -4.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742   -3.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519   -5.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 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  7  1  6  0  0  0
 10 18  1  0  0  0  0
 14 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 41  1  1  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  1  0  0  0
  2 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294382

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@H]2[C@H](C)[C@H]3[C@@H](O)[C@@](O)(C\C=C(\C)C(O)=O)C4[C@@H](CC56O[C@@]7(O)C(C[C@@H](O)[C@@H]45)[C@]6(C)CC[C@@]7(O)C\C=C(\C)C(O)=O)[C@@H]3CN2C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H55NO10/c1-18-6-7-24-21(4)27-23(17-38(24)16-18)22-15-36-29(28(22)35(46,30(27)40)11-9-20(3)32(43)44)25(39)14-26-33(36,5)12-13-34(45,37(26,47)48-36)10-8-19(2)31(41)42/h8-9,18,21-30,39-40,45-47H,6-7,10-17H2,1-5H3,(H,41,42)(H,43,44)/b19-8-,20-9-/t18-,21-,22-,23-,24-,25+,26?,27+,28?,29-,30+,33-,34-,35+,36?,37-/m0/s1

> <INCHI_KEY>
NQQDXUQABFCHGS-HQSXMINWSA-N

> <FORMULA>
C37H55NO10

> <MOLECULAR_WEIGHT>
673.844

> <EXACT_MASS>
673.382596975

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.9511572941376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-[(1S,2S,6S,9S,10R,11S,12R,13R,15R,16R,19S,22R,23S)-22-[(2Z)-3-carboxy-3-methylprop-2-en-1-yl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-13-yl]-2-methylbut-2-enoic acid

> <JCHEM_LOGP>
-1.1162961447374604

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.256909086273146

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6538247497865157

> <JCHEM_PKA_STRONGEST_BASIC>
10.053071242903453

> <JCHEM_POLAR_SURFACE_AREA>
188.21999999999997

> <JCHEM_REFRACTIVITY>
176.49580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-[(1S,2S,6S,9S,10R,11S,12R,13R,15R,16R,19S,22R,23S)-22-[(2Z)-3-carboxy-3-methylprop-2-en-1-yl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-13-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       7.608  -8.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.738  -7.894   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.396  -6.392   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.526  -5.345   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.184  -3.844   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.765  -4.441   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.350  -2.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.054  -1.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.914  -0.091   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.446  -0.739   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.657   0.668   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.793  -0.307   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.741  -1.846   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.074  -1.357   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.143  -2.891   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.600  -3.334   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.906  -4.843   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.801  -2.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.114   0.068   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.370   0.959   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.773   1.686   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.238   1.876   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.417   0.535   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.329  -0.554   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.952   1.011   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.632   2.517   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.833   2.992   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.154   4.498   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.977   1.961   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.442   2.437   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.656   0.455   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.592  -1.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.295   0.266   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      12.834   0.341   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      13.537   1.711   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.075   1.787   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.779   3.156   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.910   0.492   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.206  -0.878   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.668  -0.953   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.964  -2.323   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.799  -3.617   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.426  -2.398   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.723  -3.768   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.557  -5.063   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.209  -8.349   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.338  -7.302   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.550  -9.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   44                                             
CONECT    6    5                                                            
CONECT    7    5    8   18                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18   19                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14   23                                             
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    7   10                                                  
CONECT   19   14   10   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   12   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    8   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   34   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   32   44                                                  
CONECT   44   43    5   45                                                  
CONECT   45   44                                                            
CONECT   46    2   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₅NO₁₀

Average Mass

673.8440 Da

Monoisotopic Mass

673.38260 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@H]2[C@H](C)[C@H]3[C@@H](O)[C@@](O)(C\C=C(\C)C(O)=O)C4[C@@H](CC56O[C@@]7(O)C(C[C@@H](O)[C@@H]45)[C@]6(C)CC[C@@]7(O)C\C=C(\C)C(O)=O)[C@@H]3CN2C1

InChI Identifier

InChI=1S/C37H55NO10/c1-18-6-7-24-21(4)27-23(17-38(24)16-18)22-15-36-29(28(22)35(46,30(27)40)11-9-20(3)32(43)44)25(39)14-26-33(36,5)12-13-34(45,37(26,47)48-36)10-8-19(2)31(41)42/h8-9,18,21-30,39-40,45-47H,6-7,10-17H2,1-5H3,(H,41,42)(H,43,44)/b19-8-,20-9-/t18-,21-,22-,23-,24-,25+,26?,27+,28?,29-,30+,33-,34-,35+,36?,37-/m0/s1

InChI Key

NQQDXUQABFCHGS-HQSXMINWSA-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 nigrum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Cerveratrum-type alkaloid
Steroidal alkaloid
Azasteroid
Quinolizidine
Alkaloid or derivatives
Methyl-branched fatty acid
Oxepane
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Piperidine
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Amino acid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Hemiacetal
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

C00027733

Chemspider ID

4945367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6441162

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liang GY, Sun NJ: [Chemical studies on active principles of Veratrum stenophyllum. II. Studies on the structure of a new blood pressure lowering agents--stenophylline A]. Yao Xue Xue Bao. 1984 Mar;19(3):190-4. [PubMed:6496090 ]
LOTUS database [Link]

MOL for NP0294382 ((2z)-4-[(1s,2s,6s,9s,10r,11s,12r,13r,15r,16r,19s,22r,23s)-22-[(2z)-3-carboxy-3-methylprop-2-en-1-yl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-13-yl]-2-methylbut-2-enoic acid)

3D MOL for NP0294382 ((2z)-4-[(1s,2s,6s,9s,10r,11s,12r,13r,15r,16r,19s,22r,23s)-22-[(2z)-3-carboxy-3-methylprop-2-en-1-yl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-13-yl]-2-methylbut-2-enoic acid)

3D SDF for NP0294382 ((2z)-4-[(1s,2s,6s,9s,10r,11s,12r,13r,15r,16r,19s,22r,23s)-22-[(2z)-3-carboxy-3-methylprop-2-en-1-yl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-13-yl]-2-methylbut-2-enoic acid)

3D-SDF for NP0294382 ((2z)-4-[(1s,2s,6s,9s,10r,11s,12r,13r,15r,16r,19s,22r,23s)-22-[(2z)-3-carboxy-3-methylprop-2-en-1-yl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-13-yl]-2-methylbut-2-enoic acid)

PDB for NP0294382 ((2z)-4-[(1s,2s,6s,9s,10r,11s,12r,13r,15r,16r,19s,22r,23s)-22-[(2z)-3-carboxy-3-methylprop-2-en-1-yl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-13-yl]-2-methylbut-2-enoic acid)

3D PDB for NP0294382 ((2z)-4-[(1s,2s,6s,9s,10r,11s,12r,13r,15r,16r,19s,22r,23s)-22-[(2z)-3-carboxy-3-methylprop-2-en-1-yl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-13-yl]-2-methylbut-2-enoic acid)

SMILES for NP0294382 ((2z)-4-[(1s,2s,6s,9s,10r,11s,12r,13r,15r,16r,19s,22r,23s)-22-[(2z)-3-carboxy-3-methylprop-2-en-1-yl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-13-yl]-2-methylbut-2-enoic acid)

INCHI for NP0294382 ((2z)-4-[(1s,2s,6s,9s,10r,11s,12r,13r,15r,16r,19s,22r,23s)-22-[(2z)-3-carboxy-3-methylprop-2-en-1-yl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-13-yl]-2-methylbut-2-enoic acid)