NP-MRD: Showing NP-Card for zygadenine-β-N-oxide (NP0351276)

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Record Information

Version

2.0

Created at

2025-07-03 08:46:37 UTC

Updated at

2025-07-04 01:02:08 UTC

NP-MRD ID

NP0351276

Natural Product DOI

https://doi.org/10.57994/4267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

zygadenine-β-N-oxide

Description

zygadenine-β-N-oxide was first documented in 2025 (PMID: 40555354).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01072301562D          

 42 48  0  0  1  0            999 V2000
   -1.5472   -1.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -1.2070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1184   -1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -0.7117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5847   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   -0.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2118    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.5422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1282   -0.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -0.3149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1245   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -0.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1926    0.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    0.7114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9101    1.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    1.3940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4738    2.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    1.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1194    2.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    0.5913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3749   -0.1513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -0.0912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0886   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114   -0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343   -0.8939    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2709   -1.5764    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1977   -0.2113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0205   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165   -1.6965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2759   -2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    0.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.5313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5679    0.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -0.4647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3834   -0.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  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  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12  5  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 16 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 29 35  1  1  0  0  0
 36 29  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
  7 39  1  6  0  0  0
  7 40  1  0  0  0  0
 40  2  1  0  0  0  0
 40 41  1  0  0  0  0
 12 41  1  1  0  0  0
 40 42  1  1  0  0  0
M  CHG  2  27   1  28  -1
M  END


  Mrv2104 01072301562D          

 42 48  0  0  1  0            999 V2000
   -1.5472   -1.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -1.2070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1184   -1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -0.7117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5847   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   -0.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2118    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.5422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1282   -0.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -0.3149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1245   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -0.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1926    0.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    0.7114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9101    1.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    1.3940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4738    2.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    1.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1194    2.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    0.5913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3749   -0.1513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -0.0912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0886   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114   -0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343   -0.8939    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2709   -1.5764    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1977   -0.2113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0205   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165   -1.6965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2759   -2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    0.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.5313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5679    0.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -0.4647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3834   -0.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  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  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12  5  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 16 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 29 35  1  1  0  0  0
 36 29  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
  7 39  1  6  0  0  0
  7 40  1  0  0  0  0
 40  2  1  0  0  0  0
 40 41  1  0  0  0  0
 12 41  1  1  0  0  0
 40 42  1  1  0  0  0
M  CHG  2  27   1  28  -1
M  END
> <DATABASE_ID>
NP0351276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]34O[C@]5(O)[C@@H](O)CC[C@@]3(C)[C@]5([H])CC[C@@]4([H])[C@]1(O)[C@@H](O)[C@H](O)[C@@]1([H])[C@@]2([H])C[N+]2([O-])C[C@@H](C)CC[C@@]2([H])[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H43NO8/c1-13-4-7-18-24(3,32)20-14(12-28(18,35)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34)36-25/h13-22,29-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28?/m0/s1

> <INCHI_KEY>
FXIRTPGSGWAQFA-PJYAFJAFSA-N

> <FORMULA>
C27H43NO8

> <MOLECULAR_WEIGHT>
509.64

> <EXACT_MASS>
509.298867349

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.61444142598831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-10,12,13,14,22,23-hexahydroxy-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-4-ium-4-olate

> <JCHEM_LOGP>
-1.5051689980000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.526983864336858

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.912018508799825

> <JCHEM_PKA_STRONGEST_BASIC>
3.4240335099547154

> <JCHEM_POLAR_SURFACE_AREA>
153.67

> <JCHEM_REFRACTIVITY>
128.71460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-10,12,13,14,22,23-hexahydroxy-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-4-ium-4-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-23         0                                  
HETATM    1  O   UNK     0      -2.888  -2.559   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.379  -2.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.221  -3.293   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.296  -2.909   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.626  -1.329   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.958  -2.101   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.319  -0.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.395   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.819   2.067   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.925   1.012   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       3.973  -0.116   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       2.462  -0.588   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.966  -1.141   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.095  -0.058   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       5.960   1.216   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       4.424   1.328   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.566   2.607   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.289   2.602   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.618   3.988   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.825   2.490   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.690   3.764   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.495   1.104   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       8.166  -0.282   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       6.630  -0.170   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       5.765  -1.444   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       7.301  -1.556   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.837  -1.669   0.000  0.00  0.00           N+1
HETATM   28  O   UNK     0       7.972  -2.943   0.000  0.00  0.00           O-1
HETATM   29  C   UNK     0       9.702  -0.394   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.238  -0.506   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.909  -1.893   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.044  -3.167   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.715  -4.553   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.508  -3.055   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      10.567   0.880   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       9.031   0.992   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.393   1.711   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.197   2.523   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       1.755   0.525   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0      -0.729  -0.867   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.716  -1.726   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.182   0.605   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   12                                             
CONECT    6    5                                                            
CONECT    7    5    8   39   40                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   16                                             
CONECT   11   10                                                            
CONECT   12   10    5   13   41                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16   24                                             
CONECT   15   14                                                            
CONECT   16   14   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   36                                             
CONECT   23   22                                                            
CONECT   24   22   14   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   34                                             
CONECT   28   27                                                            
CONECT   29   27   30   35   36                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27                                                       
CONECT   35   29                                                            
CONECT   36   29   22   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39    7                                                            
CONECT   40    7    2   41   42                                             
CONECT   41   40   12                                                       
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₃NO₈

Average Mass

509.6400 Da

Monoisotopic Mass

509.29887 Da

IUPAC Name

(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-10,12,13,14,22,23-hexahydroxy-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-4-ium-4-olate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@]34O[C@]5(O)[C@@H](O)CC[C@@]3(C)[C@]5([H])CC[C@@]4([H])[C@]1(O)[C@@H](O)[C@H](O)[C@@]1([H])[C@@]2([H])C[N+]2([O-])C[C@@H](C)CC[C@@]2([H])[C@@]1(C)O

InChI Identifier

InChI=1S/C27H43NO8/c1-13-4-7-18-24(3,32)20-14(12-28(18,35)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34)36-25/h13-22,29-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28?/m0/s1

InChI Key

FXIRTPGSGWAQFA-PJYAFJAFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	Not Available	KIB	DUDU	2025-07-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0 MHz, C2D6OS, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.0 MHz, C2D6OS, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, C2D6OS, simulated)	2463651819@qq.com	KIB	DUDU	2025-07-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, C2D6OS, simulated)	2463651819@qq.com	KIB	DUDU	2025-07-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Veratrum stenophyllum		Not Available

Chemical Taxonomy

Classification

Not classified

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	-1.5	ChemAxon
pKa (Strongest Acidic)	10.91	ChemAxon
pKa (Strongest Basic)	3.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	153.67 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	128.71 m³·mol⁻¹	ChemAxon
Polarizability	54.61 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

Wang XT, Tan BY, Wu XR, Zhao Y, Wang ZJ, Wang CB, Zhao YL, Luo XD: Steroidal alkaloids from the rhizomes of Veratrum stenophyllum with anti-inflammatory potential. Fitoterapia. 2025 Jun 22;185:106694. doi: 10.1016/j.fitote.2025.106694. [PubMed:40555354 ]
DOI: 10.1016/j.fitote.2025.106694

Showing NP-Card for zygadenine-β-N-oxide (NP0351276)

MOL for NP0351276 (zygadenine-β-N-oxide)

3D MOL for NP0351276 (zygadenine-β-N-oxide)

3D SDF for NP0351276 (zygadenine-β-N-oxide)

3D-SDF for NP0351276 (zygadenine-β-N-oxide)

PDB for NP0351276 (zygadenine-β-N-oxide)

3D PDB for NP0351276 (zygadenine-β-N-oxide)

SMILES for NP0351276 (zygadenine-β-N-oxide)

INCHI for NP0351276 (zygadenine-β-N-oxide)

Structure for NP0351276 (zygadenine-β-N-oxide)

3D Structure for NP0351276 (zygadenine-β-N-oxide)