NP-MRD: Showing NP-Card for 11-demethoxy-12-hydroxy-3-epi-myrtoidine (NP0028638)

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Record Information

Version

2.0

Created at

2021-06-19 20:28:17 UTC

Updated at

2021-06-29 23:55:32 UTC

NP-MRD ID

NP0028638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-demethoxy-12-hydroxy-3-epi-myrtoidine

Provided By

JEOL Database JEOL Logo

Description

11-demethoxy-12-hydroxy-3-epi-myrtoidine is found in Strychnos diplotricha. 11-demethoxy-12-hydroxy-3-epi-myrtoidine was first documented in 2001 (PMID: 11324919). Based on a literature review very few articles have been published on 11-Demethoxy-12-hydroxy-3-epi-myrtoidine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122283D          

 53 58  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  Mrv1652306192122283D          

 53 58  0  0  0  0            999 V2000
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   -0.2780   -1.4704   -4.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -0.3273   -4.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -0.5153   -3.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    1.4718   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    1.2710   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107    2.0468   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366   -1.6623   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506   -0.1398   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -0.0135    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    1.3778    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    0.9714    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -1.8507    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 28  1  0  0  0  0
 10  9  2  0  0  0  0
  9  8  1  0  0  0  0
  8  6  2  0  0  0  0
 12 29  1  0  0  0  0
 19 20  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 21  1  0  0  0  0
 20 21  2  0  0  0  0
  4 29  1  0  0  0  0
 29 28  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 12 17  1  0  0  0  0
 24 25  2  0  0  0  0
 12 11  1  0  0  0  0
  4  2  1  0  0  0  0
  5 11  2  0  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
  2  3  2  0  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
 11 10  1  0  0  0  0
 29 53  1  6  0  0  0
 17 15  1  0  0  0  0
 17 44  1  6  0  0  0
 15 14  1  0  0  0  0
 19 47  1  1  0  0  0
 14 13  1  0  0  0  0
 28 52  1  1  0  0  0
 12 13  1  6  0  0  0
  6  7  1  0  0  0  0
 10 36  1  0  0  0  0
  9 35  1  0  0  0  0
  8 34  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
  7 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C2=C1N(C(=O)C([H])([H])[H])[C@@]1([H])[C@]3([H])C([H])([H])OC4=C(C(=O)OC4([H])[H])[C@]3([H])C([H])([H])[C@]3([H])N(C([H])([H])[H])C([H])([H])C([H])([H])[C@]213

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O5/c1-11(25)24-19-14(4-3-5-15(19)26)22-6-7-23(2)17(22)8-12-13(20(22)24)9-28-16-10-29-21(27)18(12)16/h3-5,12-13,17,20,26H,6-10H2,1-2H3/t12-,13-,17+,20+,22-/m1/s1

> <INCHI_KEY>
KFAHCTHASDGJBX-YRMRWDKOSA-N

> <FORMULA>
C22H24N2O5

> <MOLECULAR_WEIGHT>
396.443

> <EXACT_MASS>
396.168521881

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.433436455687065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.0^{1,5}.0^{7,15}.0^{8,12}.0^{18,23}]tricosa-8(12),18(23),19,21-tetraen-9-one

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
-0.5057727318096792

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.892600980922172

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.161547164145887

> <JCHEM_PKA_STRONGEST_BASIC>
9.215608250326575

> <JCHEM_POLAR_SURFACE_AREA>
79.31000000000002

> <JCHEM_REFRACTIVITY>
105.28199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.0^{1,5}.0^{7,15}.0^{8,12}.0^{18,23}]tricosa-8(12),18(23),19,21-tetraen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 58  0  0  0  0  0  0  0  0999 V2000
   -1.0750   -2.8818    2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -2.1171    2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -2.1513    3.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -1.4593    1.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831   -1.0224    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -0.7981    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -0.9494    3.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804   -0.3406    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -0.1296   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -0.3816   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368   -0.8268   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400   -1.2618   -1.1132 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7340   -2.7303   -1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -2.8708   -2.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.5169   -2.8935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -1.3271   -4.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -0.5726   -2.3936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3563    0.8399   -2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    0.9688   -1.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7601    0.4593   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -0.1918   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   -0.5776   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -0.0220   -2.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    0.6218   -2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047    1.2645   -3.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -0.4496    0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.3487    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.3225    0.2857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3163   -1.1300    0.1032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1043   -3.5522    3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -3.4993    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -2.2077    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -1.4024    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670   -0.1483    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    0.2186   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -0.2492   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -3.4486   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -2.9435   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -3.3204   -3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -3.5257   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -2.0376   -4.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -1.4704   -4.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -0.3273   -4.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -0.5153   -3.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    1.4718   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    1.2710   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107    2.0468   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366   -1.6623   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506   -0.1398   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -0.0135    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    1.3778    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    0.9714    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -1.8507    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 28  1  0
 10  9  2  0
  9  8  1  0
  8  6  2  0
 12 29  1  0
 19 20  1  0
 28 27  1  0
 27 26  1  0
 26 21  1  0
 20 21  2  0
  4 29  1  0
 29 28  1  0
 19 18  1  0
 18 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 12 17  1  0
 24 25  2  0
 12 11  1  0
  4  2  1  0
  5 11  2  0
  2  1  1  0
  5  4  1  0
  2  3  2  0
  5  6  1  0
 15 16  1  0
 11 10  1  0
 29 53  1  6
 17 15  1  0
 17 44  1  6
 15 14  1  0
 19 47  1  1
 14 13  1  0
 28 52  1  1
 12 13  1  6
  6  7  1  0
 10 36  1  0
  9 35  1  0
  8 34  1  0
 18 45  1  0
 18 46  1  0
 14 39  1  0
 14 40  1  0
 13 37  1  0
 13 38  1  0
 27 50  1  0
 27 51  1  0
 22 48  1  0
 22 49  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
  7 33  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.075  -2.882   2.418  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.226  -2.117   2.432  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.935  -2.151   3.439  0.00  0.00           O+0
HETATM    4  N   UNK     0       0.574  -1.459   1.271  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.883  -1.022   0.922  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.017  -0.798   1.692  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.095  -0.949   3.042  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.180  -0.341   1.068  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.219  -0.130  -0.316  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.095  -0.382  -1.100  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.937  -0.827  -0.473  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.640  -1.262  -1.113  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.734  -2.730  -1.568  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.325  -2.871  -2.656  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.848  -1.517  -2.894  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.158  -1.327  -4.312  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.170  -0.573  -2.394  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.356   0.840  -2.150  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.392   0.969  -1.030  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.760   0.459  -1.309  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.511  -0.192  -0.426  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.816  -0.578  -0.980  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.786  -0.022  -2.299  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.597   0.622  -2.494  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.305   1.264  -3.486  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.169  -0.450   0.877  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.045   0.349   1.302  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.884   0.323   0.286  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.316  -1.130   0.103  0.00  0.00           C+0
HETATM   30  H   UNK     0      -1.104  -3.552   3.283  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.149  -3.499   1.520  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.927  -2.208   2.485  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.279  -1.402   3.348  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.067  -0.148   1.668  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.140   0.219  -0.780  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.147  -0.249  -2.176  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.574  -3.449  -0.756  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.720  -2.943  -2.001  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.132  -3.320  -3.547  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.139  -3.526  -2.329  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.930  -2.038  -4.626  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.278  -1.470  -4.950  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.551  -0.327  -4.508  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.997  -0.515  -3.115  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.502   1.472  -1.880  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.742   1.271  -3.080  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.511   2.047  -0.844  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.937  -1.662  -1.047  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.651  -0.140  -0.425  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.721  -0.014   2.281  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.395   1.378   1.462  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.091   0.971   0.682  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.137  -1.851   0.041  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4   29    2    5                                                  
CONECT    5   11    4    6                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6   33                                                       
CONECT    8    9    6   34                                                  
CONECT    9   10    8   35                                                  
CONECT   10    9   11   36                                                  
CONECT   11   12    5   10                                                  
CONECT   12   29   17   11   13                                             
CONECT   13   14   12   37   38                                             
CONECT   14   15   13   39   40                                             
CONECT   15   16   17   14                                                  
CONECT   16   15   41   42   43                                             
CONECT   17   18   12   15   44                                             
CONECT   18   19   17   45   46                                             
CONECT   19   28   20   18   47                                             
CONECT   20   19   21   24                                                  
CONECT   21   26   20   22                                                  
CONECT   22   21   23   48   49                                             
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24                                                            
CONECT   26   27   21                                                       
CONECT   27   28   26   50   51                                             
CONECT   28   19   27   29   52                                             
CONECT   29   12    4   28   53                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   27                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

RDKit          3D

53 58  0  0  0  0  0  0  0  0999 V2000
   -1.0750   -2.8818    2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -2.1171    2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -2.1513    3.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -1.4593    1.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831   -1.0224    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -0.7981    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -0.9494    3.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804   -0.3406    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -0.1296   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -0.3816   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368   -0.8268   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400   -1.2618   -1.1132 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7340   -2.7303   -1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -2.8708   -2.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.5169   -2.8935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -1.3271   -4.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -0.5726   -2.3936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3563    0.8399   -2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    0.9688   -1.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7601    0.4593   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -0.1918   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   -0.5776   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -0.0220   -2.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    0.6218   -2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047    1.2645   -3.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -0.4496    0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.3487    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.3225    0.2857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3163   -1.1300    0.1032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1043   -3.5522    3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -3.4993    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -2.2077    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -1.4024    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670   -0.1483    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    0.2186   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -0.2492   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -3.4486   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -2.9435   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -3.3204   -3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -3.5257   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -2.0376   -4.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -1.4704   -4.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -0.3273   -4.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -0.5153   -3.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    1.4718   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    1.2710   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107    2.0468   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366   -1.6623   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506   -0.1398   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -0.0135    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    1.3778    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    0.9714    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -1.8507    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 28  1  0
 10  9  2  0
  9  8  1  0
  8  6  2  0
 12 29  1  0
 19 20  1  0
 28 27  1  0
 27 26  1  0
 26 21  1  0
 20 21  2  0
  4 29  1  0
 29 28  1  0
 19 18  1  0
 18 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 12 17  1  0
 24 25  2  0
 12 11  1  0
  4  2  1  0
  5 11  2  0
  2  1  1  0
  5  4  1  0
  2  3  2  0
  5  6  1  0
 15 16  1  0
 11 10  1  0
 29 53  1  6
 17 15  1  0
 17 44  1  6
 15 14  1  0
 19 47  1  1
 14 13  1  0
 28 52  1  1
 12 13  1  6
  6  7  1  0
 10 36  1  0
  9 35  1  0
  8 34  1  0
 18 45  1  0
 18 46  1  0
 14 39  1  0
 14 40  1  0
 13 37  1  0
 13 38  1  0
 27 50  1  0
 27 51  1  0
 22 48  1  0
 22 49  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
  7 33  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄N₂O₅

Average Mass

396.4430 Da

Monoisotopic Mass

396.16852 Da

IUPAC Name

(1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.0^{1,5}.0^{7,15}.0^{8,12}.0^{18,23}]tricosa-8(12),18(23),19,21-tetraen-9-one

Traditional Name

(1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.0^{1,5}.0^{7,15}.0^{8,12}.0^{18,23}]tricosa-8(12),18(23),19,21-tetraen-9-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C([H])C2=C1N(C(=O)C([H])([H])[H])[C@@]1([H])[C@]3([H])C([H])([H])OC4=C(C(=O)OC4([H])[H])[C@]3([H])C([H])([H])[C@]3([H])N(C([H])([H])[H])C([H])([H])C([H])([H])[C@]213

InChI Identifier

InChI=1S/C22H24N2O5/c1-11(25)24-19-14(4-3-5-15(19)26)22-6-7-23(2)17(22)8-12-13(20(22)24)9-28-16-10-29-21(27)18(12)16/h3-5,12-13,17,20,26H,6-10H2,1-2H3/t12-,13-,17+,20+,22-/m1/s1

InChI Key

KFAHCTHASDGJBX-YRMRWDKOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Strychnos diplotricha	JEOL database	Rasoanaivo, P., et al, Phytochemistry 56, 863 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
2-furanone
N-alkylpyrrolidine
Benzenoid
Dihydrofuran
Pyrrolidine
Tertiary carboxylic acid amide
Enoate ester
Acetamide
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactone
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.47	ALOGPS
logP	-0.51	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.16	ChemAxon
pKa (Strongest Basic)	9.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.31 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	105.28 m³·mol⁻¹	ChemAxon
Polarizability	40.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

552727

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637070

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rasoanaivo P, Palazzino G, Nicoletti M, Galeffi C: The co-occurrence of C(3) epimer Nb,C(21)-secocuran alkaloids in Strychnos diplotricha and Strychnos myrtoides. Phytochemistry. 2001 Apr;56(8):863-7. doi: 10.1016/s0031-9422(00)00475-1. [PubMed:11324919 ]
Rasoanaivo, P., et al. (2001). Rasoanaivo, P., et al, Phytochemistry 56, 863 (2001). Phytochem..

Showing NP-Card for 11-demethoxy-12-hydroxy-3-epi-myrtoidine (NP0028638)

MOL for NP0028638 (11-demethoxy-12-hydroxy-3-epi-myrtoidine)

3D MOL for NP0028638 (11-demethoxy-12-hydroxy-3-epi-myrtoidine)

3D SDF for NP0028638 (11-demethoxy-12-hydroxy-3-epi-myrtoidine)

3D-SDF for NP0028638 (11-demethoxy-12-hydroxy-3-epi-myrtoidine)

PDB for NP0028638 (11-demethoxy-12-hydroxy-3-epi-myrtoidine)

3D PDB for NP0028638 (11-demethoxy-12-hydroxy-3-epi-myrtoidine)

SMILES for NP0028638 (11-demethoxy-12-hydroxy-3-epi-myrtoidine)

INCHI for NP0028638 (11-demethoxy-12-hydroxy-3-epi-myrtoidine)

Structure for NP0028638 (11-demethoxy-12-hydroxy-3-epi-myrtoidine)

3D Structure for NP0028638 (11-demethoxy-12-hydroxy-3-epi-myrtoidine)