NP-MRD: Showing NP-Card for stryvomicine (NP0041372)

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Record Information

Version

2.0

Created at

2021-06-20 23:18:05 UTC

Updated at

2021-06-30 00:15:50 UTC

NP-MRD ID

NP0041372

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stryvomicine

Provided By

JEOL Database JEOL Logo

Description

(1S,5S,6R,8R,13S,23S,24R)-6,18-dihydroxy-4-methyl-12-oxa-4,16-diazaheptacyclo[11.9.2.0¹,⁶.0⁵,⁹.0⁸,²⁴.0¹⁶,²³.0¹⁷,²²]Tetracosa-9,17(22),18,20-tetraen-15-one belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring. stryvomicine is found in Strychnos nux-vomica. stryvomicine was first documented in 2012 (Zhao, N., et al.). Based on a literature review very few articles have been published on (1S,5S,6R,8R,13S,23S,24R)-6,18-dihydroxy-4-methyl-12-oxa-4,16-diazaheptacyclo[11.9.2.0¹,⁶.0⁵,⁹.0⁸,²⁴.0¹⁶,²³.0¹⁷,²²]Tetracosa-9,17(22),18,20-tetraen-15-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101183D          

 52 58  0  0  0  0            999 V2000
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   -0.6617    4.0339   -0.9538 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6298    3.0309   -1.3842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9307    1.7930   -1.9576 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101183D          

 52 58  0  0  0  0            999 V2000
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    1.7280   -3.4329   -3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -3.5310   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -1.0264    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.9083    2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    0.0084    3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    2.8508    3.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    2.3037    4.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    4.0154    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    4.3825    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    3.4089   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    2.7389    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    1.0302    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.9984    2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -0.2127    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.8383    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  2  0  0  0  0
  5 28  1  0  0  0  0
  5  4  1  6  0  0  0
  8  9  2  0  0  0  0
  4  3  1  0  0  0  0
  6  7  2  0  0  0  0
 23 22  1  0  0  0  0
  7  8  1  0  0  0  0
  3  2  1  0  0  0  0
 22  2  1  0  0  0  0
  6 12  1  0  0  0  0
  2  1  1  0  0  0  0
  5 23  1  0  0  0  0
 22 21  1  0  0  0  0
 27 26  1  0  0  0  0
 21 20  2  0  0  0  0
 26 25  1  0  0  0  0
 20 19  1  0  0  0  0
 25 23  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 27 28  1  0  0  0  0
 28 52  1  1  0  0  0
 17 42  1  1  0  0  0
  9 10  1  0  0  0  0
 26 50  1  1  0  0  0
 10 12  2  0  0  0  0
 22 46  1  1  0  0  0
 12 13  1  0  0  0  0
 27 51  1  6  0  0  0
 13 28  1  0  0  0  0
 10 11  1  0  0  0  0
 27 17  1  0  0  0  0
 23 24  1  6  0  0  0
 21 26  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  7 36  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 20 45  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 11 39  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2N3C(=O)C([H])([H])[C@]4([H])OC([H])([H])C([H])=C5[C@]6([H])N(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C2=C([H])C([H])=C1[H])[C@]3([H])[C@@]4([H])[C@@]5([H])C([H])([H])[C@]67O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O4/c1-23-7-6-21-13-3-2-4-14(25)18(13)24-16(26)9-15-17(20(21)24)12-10-22(21,27)19(23)11(12)5-8-28-15/h2-5,12,15,17,19-20,25,27H,6-10H2,1H3/t12-,15-,17-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
CGOPCYHTNCTAHQ-RHYZZNKLSA-N

> <FORMULA>
C22H24N2O4

> <MOLECULAR_WEIGHT>
380.444

> <EXACT_MASS>
380.173607261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.51640607862098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S,6R,8R,13S,23S,24R)-6,18-dihydroxy-4-methyl-12-oxa-4,16-diazaheptacyclo[11.9.2.0^{1,6}.0^{5,9}.0^{8,24}.0^{16,23}.0^{17,22}]tetracosa-9,17,19,21-tetraen-15-one

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
-0.7304532045916067

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.566113331409017

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.887551138567455

> <JCHEM_PKA_STRONGEST_BASIC>
8.282554211302468

> <JCHEM_POLAR_SURFACE_AREA>
73.24000000000001

> <JCHEM_REFRACTIVITY>
102.3407

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,6R,8R,13S,23S,24R)-6,18-dihydroxy-4-methyl-12-oxa-4,16-diazaheptacyclo[11.9.2.0^{1,6}.0^{5,9}.0^{8,24}.0^{16,23}.0^{17,22}]tetracosa-9,17,19,21-tetraen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 58  0  0  0  0  0  0  0  0999 V2000
   -1.2780    5.3149   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    4.0339   -0.9538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    3.0309   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    1.7930   -1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    1.1924   -0.9947 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7193   -0.0371   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -0.0623   -2.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -1.2918   -3.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -2.4803   -2.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -2.4578   -1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -3.6706   -1.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756   -1.2351   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -0.9412   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -1.7974    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -3.0056    0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -1.1585    2.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    0.1606    2.6172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9784    1.1379    2.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    2.4036    3.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886    3.2675    2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    3.0326    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    3.5688    0.0331 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1024    2.3429   -0.5503 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9417    2.7933   -1.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    1.9637    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    1.8921    1.7494 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1285    0.5621    1.5788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5745    0.4875    0.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0451    5.2483    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    6.0494   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    5.7280   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    2.7545   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    3.4458   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    1.0460   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    2.0709   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    0.8527   -3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -1.3294   -4.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -3.4329   -3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -3.5310   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -1.0264    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.9083    2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    0.0084    3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    2.8508    3.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    2.3037    4.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    4.0154    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    4.3825    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    3.4089   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    2.7389    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    1.0302    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.9984    2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -0.2127    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.8383    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 16  1  0
 16 17  1  0
  5  6  1  0
 14 15  2  0
  5 28  1  0
  5  4  1  6
  8  9  2  0
  4  3  1  0
  6  7  2  0
 23 22  1  0
  7  8  1  0
  3  2  1  0
 22  2  1  0
  6 12  1  0
  2  1  1  0
  5 23  1  0
 22 21  1  0
 27 26  1  0
 21 20  2  0
 26 25  1  0
 20 19  1  0
 25 23  1  0
 17 18  1  0
 19 18  1  0
 27 28  1  0
 28 52  1  1
 17 42  1  1
  9 10  1  0
 26 50  1  1
 10 12  2  0
 22 46  1  1
 12 13  1  0
 27 51  1  6
 13 28  1  0
 10 11  1  0
 27 17  1  0
 23 24  1  6
 21 26  1  0
  8 37  1  0
  9 38  1  0
  7 36  1  0
 25 48  1  0
 25 49  1  0
 16 40  1  0
 16 41  1  0
  4 34  1  0
  4 35  1  0
  3 32  1  0
  3 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 20 45  1  0
 19 43  1  0
 19 44  1  0
 11 39  1  0
 24 47  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.278   5.315  -0.642  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.662   4.034  -0.954  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.630   3.031  -1.384  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.931   1.793  -1.958  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.129   1.192  -0.995  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.719  -0.037  -1.676  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.622  -0.062  -2.734  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.986  -1.292  -3.283  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.441  -2.480  -2.783  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.535  -2.458  -1.722  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.073  -3.671  -1.311  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.176  -1.235  -1.167  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.642  -0.941  -0.060  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.205  -1.797   0.863  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.351  -3.006   0.677  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.642  -1.159   2.191  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.935   0.161   2.617  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.978   1.138   2.788  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.560   2.404   3.298  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.189   3.268   2.132  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.091   3.033   1.396  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.309   3.569   0.033  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.102   2.343  -0.550  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.942   2.793  -1.613  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.933   1.964   0.667  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.850   1.892   1.749  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.129   0.562   1.579  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.575   0.488   0.214  0.00  0.00           C+0
HETATM   29  H   UNK     0      -2.045   5.248   0.133  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.529   6.049  -0.327  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.754   5.728  -1.538  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.307   2.755  -0.568  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.262   3.446  -2.180  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.694   1.046  -2.215  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.453   2.071  -2.908  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.038   0.853  -3.145  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.690  -1.329  -4.111  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.728  -3.433  -3.221  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.562  -3.531  -0.576  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.729  -1.026   2.143  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.444  -1.908   2.968  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.463   0.008   3.596  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.419   2.851   3.809  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.758   2.304   4.038  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.916   4.015   1.845  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.033   4.383   0.192  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.393   3.409  -2.138  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.676   2.739   0.897  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.490   1.030   0.531  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.295   1.998   2.744  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.910  -0.213   1.640  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.611   0.838   0.298  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3   22    1                                                  
CONECT    3    4    2   32   33                                             
CONECT    4    5    3   34   35                                             
CONECT    5    6   28    4   23                                             
CONECT    6    5    7   12                                                  
CONECT    7    6    8   36                                                  
CONECT    8    9    7   37                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   12   11                                                  
CONECT   11   10   39                                                       
CONECT   12    6   10   13                                                  
CONECT   13   14   12   28                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17   40   41                                             
CONECT   17   16   18   42   27                                             
CONECT   18   17   19                                                       
CONECT   19   20   18   43   44                                             
CONECT   20   21   19   45                                                  
CONECT   21   22   20   26                                                  
CONECT   22   23    2   21   46                                             
CONECT   23   22    5   25   24                                             
CONECT   24   23   47                                                       
CONECT   25   26   23   48   49                                             
CONECT   26   27   25   50   21                                             
CONECT   27   26   28   51   17                                             
CONECT   28    5   27   52   13                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   11                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

RDKit          3D

52 58  0  0  0  0  0  0  0  0999 V2000
   -1.2780    5.3149   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    4.0339   -0.9538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    3.0309   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    1.7930   -1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    1.1924   -0.9947 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7193   -0.0371   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -0.0623   -2.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -1.2918   -3.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -2.4803   -2.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -2.4578   -1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -3.6706   -1.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756   -1.2351   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -0.9412   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -1.7974    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -3.0056    0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -1.1585    2.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    0.1606    2.6172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9784    1.1379    2.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    2.4036    3.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886    3.2675    2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    3.0326    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    3.5688    0.0331 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1024    2.3429   -0.5503 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9417    2.7933   -1.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    1.9637    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    1.8921    1.7494 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1285    0.5621    1.5788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5745    0.4875    0.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0451    5.2483    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    6.0494   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    5.7280   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    2.7545   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    3.4458   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    1.0460   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    2.0709   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    0.8527   -3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -1.3294   -4.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -3.4329   -3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -3.5310   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -1.0264    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.9083    2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    0.0084    3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    2.8508    3.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    2.3037    4.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    4.0154    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    4.3825    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    3.4089   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    2.7389    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    1.0302    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.9984    2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -0.2127    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.8383    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 16  1  0
 16 17  1  0
  5  6  1  0
 14 15  2  0
  5 28  1  0
  5  4  1  6
  8  9  2  0
  4  3  1  0
  6  7  2  0
 23 22  1  0
  7  8  1  0
  3  2  1  0
 22  2  1  0
  6 12  1  0
  2  1  1  0
  5 23  1  0
 22 21  1  0
 27 26  1  0
 21 20  2  0
 26 25  1  0
 20 19  1  0
 25 23  1  0
 17 18  1  0
 19 18  1  0
 27 28  1  0
 28 52  1  1
 17 42  1  1
  9 10  1  0
 26 50  1  1
 10 12  2  0
 22 46  1  1
 12 13  1  0
 27 51  1  6
 13 28  1  0
 10 11  1  0
 27 17  1  0
 23 24  1  6
 21 26  1  0
  8 37  1  0
  9 38  1  0
  7 36  1  0
 25 48  1  0
 25 49  1  0
 16 40  1  0
 16 41  1  0
  4 34  1  0
  4 35  1  0
  3 32  1  0
  3 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 20 45  1  0
 19 43  1  0
 19 44  1  0
 11 39  1  0
 24 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄N₂O₄

Average Mass

380.4440 Da

Monoisotopic Mass

380.17361 Da

IUPAC Name

(1S,5S,6R,8R,13S,23S,24R)-6,18-dihydroxy-4-methyl-12-oxa-4,16-diazaheptacyclo[11.9.2.0^{1,6}.0^{5,9}.0^{8,24}.0^{16,23}.0^{17,22}]tetracosa-9,17,19,21-tetraen-15-one

Traditional Name

(1S,5S,6R,8R,13S,23S,24R)-6,18-dihydroxy-4-methyl-12-oxa-4,16-diazaheptacyclo[11.9.2.0^{1,6}.0^{5,9}.0^{8,24}.0^{16,23}.0^{17,22}]tetracosa-9,17,19,21-tetraen-15-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C2N3C(=O)C([H])([H])[C@]4([H])OC([H])([H])C([H])=C5[C@]6([H])N(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C2=C([H])C([H])=C1[H])[C@]3([H])[C@@]4([H])[C@@]5([H])C([H])([H])[C@]67O[H]

InChI Identifier

InChI=1S/C22H24N2O4/c1-23-7-6-21-13-3-2-4-14(25)18(13)24-16(26)9-15-17(20(21)24)12-10-22(21,27)19(23)11(12)5-8-28-15/h2-5,12,15,17,19-20,25,27H,6-10H2,1H3/t12-,15-,17-,19-,20-,21-,22-/m0/s1

InChI Key

CGOPCYHTNCTAHQ-RHYZZNKLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Strychnos nux-vomica L.	JEOL database	Zhao, N., et al, Tetrahedron 68, 3288 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Phenanthrolines

Sub Class

Not Available

Direct Parent

Phenanthrolines

Alternative Parents

Substituents

1,8-phenanthroline
Carbazole
Quinolidine
Indole or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Delta-lactam
Piperidinone
Aralkylamine
Piperidine
Benzenoid
Tertiary carboxylic acid amide
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxamide group
Lactam
Azacycle
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Amine
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
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	1.05	ALOGPS
logP	-0.73	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.89	ChemAxon
pKa (Strongest Basic)	8.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	73.24 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	102.34 m³·mol⁻¹	ChemAxon
Polarizability	39.52 Å³	ChemAxon
Number of Rings	7	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

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

57412182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao, N., et al. (2012). Zhao, N., et al, Tetrahedron 68, 3288 (2012). Tetrahedron.

Showing NP-Card for stryvomicine (NP0041372)

MOL for NP0041372 (stryvomicine)

3D MOL for NP0041372 (stryvomicine)

3D SDF for NP0041372 (stryvomicine)

3D-SDF for NP0041372 (stryvomicine)

PDB for NP0041372 (stryvomicine)

3D PDB for NP0041372 (stryvomicine)

SMILES for NP0041372 (stryvomicine)

INCHI for NP0041372 (stryvomicine)

Structure for NP0041372 (stryvomicine)

3D Structure for NP0041372 (stryvomicine)