NP-MRD: Showing NP-Card for 11-methoxygelsecrotonidine (NP0037387)

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Record Information

Version

2.0

Created at

2021-06-20 20:19:20 UTC

Updated at

2021-06-30 00:09:34 UTC

NP-MRD ID

NP0037387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-methoxygelsecrotonidine

Provided By

JEOL Database JEOL Logo

Description

11-Methoxygelsecrotonidine belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. 11-methoxygelsecrotonidine is found in Gelsemium elegans. 11-methoxygelsecrotonidine was first documented in 2008 (Yamada, Y., et al.). Based on a literature review very few articles have been published on 11-Methoxygelsecrotonidine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122193D          

 57 61  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122193D          

 57 61  0  0  0  0            999 V2000
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   -6.7041   -1.9271    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821   -3.5806   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -1.6625   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -5.4663   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -5.2791    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -5.2656   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -0.8017   -2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    0.6428   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    0.8953   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    1.5784    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    3.1600    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    2.8054    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    3.7259    3.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    6.3736    4.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    5.9238    3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.9613    4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    3.1670    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    1.0618    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -1.1768    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -3.4029    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -2.6333    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -4.1387   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -2.8852   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -1.2780   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -2.8951   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 11 10  1  0  0  0  0
  5  3  1  0  0  0  0
 28 27  1  0  0  0  0
  3  4  2  0  0  0  0
 12 25  1  0  0  0  0
  3  2  1  0  0  0  0
 10  9  1  0  0  0  0
  2  1  1  0  0  0  0
 29 10  1  0  0  0  0
 29 55  1  6  0  0  0
 28  8  1  0  0  0  0
  8  9  2  0  0  0  0
 18 25  2  0  0  0  0
 18 15  1  0  0  0  0
 25 24  1  0  0  0  0
 28 29  1  0  0  0  0
 24 23  2  0  0  0  0
 15 13  1  0  0  0  0
 23 20  1  0  0  0  0
 29 30  1  0  0  0  0
 20 19  2  0  0  0  0
 19 18  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 26 31  1  0  0  0  0
 15 16  1  0  0  0  0
 30 31  1  0  0  0  0
 16 17  1  0  0  0  0
 27 26  1  0  0  0  0
 26 51  1  1  0  0  0
  8  6  1  0  0  0  0
  5 35  1  0  0  0  0
 26 12  1  0  0  0  0
 28 54  1  1  0  0  0
  6  7  1  0  0  0  0
 20 21  1  0  0  0  0
 12 11  1  0  0  0  0
 21 22  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 10 39  1  6  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
 24 50  1  0  0  0  0
 23 49  1  0  0  0  0
 19 45  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037387

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C(=O)OC([H])([H])[H])=C(/C1=N[C@@]2([H])C([H])([H])[C@@]3(C(=O)N(OC([H])([H])[H])C4=C3C([H])=C([H])C(OC([H])([H])[H])=C4[H])[C@]3([H])OC([H])([H])[C@@]2([H])[C@@]1([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O6/c1-12(7-20(26)29-3)21-14-9-19-23(10-17(24-21)15(14)11-31-19)16-6-5-13(28-2)8-18(16)25(30-4)22(23)27/h5-8,14-15,17,19H,9-11H2,1-4H3/b12-7+/t14-,15+,17+,19-,23+/m1/s1

> <INCHI_KEY>
ZDFFECACYJADGQ-AHXSKBCZSA-N

> <FORMULA>
C23H26N2O6

> <MOLECULAR_WEIGHT>
426.469

> <EXACT_MASS>
426.179086565

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.84078623840577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3-[(1'R,3S,4'S,7'R,8'S)-1,6-dimethoxy-2-oxo-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecan]-5'-en-6'-yl]but-2-enoate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.1216161176666675

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.457150750067226

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
111.74090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-3-[(1'R,3S,4'S,7'R,8'S)-1,6-dimethoxy-2-oxo-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecan]-5'-en-6'-yl]but-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 61  0  0  0  0  0  0  0  0999 V2000
   -6.0258   -2.7795    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2175   -1.5454   -1.4856 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -1.0796   -1.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3968    0.1763   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -0.0107    0.7435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1287    0.1484    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903   -0.6564    1.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    1.3771    2.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    1.8465    2.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    2.3717    2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    2.0024    2.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476    3.1781    2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    3.5983    2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    4.7298    3.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    5.5247    3.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636    2.8301    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    1.6416    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    1.2333    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -1.3004    1.2094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4789   -2.6333    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -3.0597   -0.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0519   -2.2944   -1.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4414   -1.9775   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -1.4465    0.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0243   -3.1046    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7041   -1.9271    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821   -3.5806   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -1.6625   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -5.4663   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -5.2791    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -5.2656   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -0.8017   -2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    0.6428   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    0.8953   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    1.5784    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    3.1600    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    2.8054    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    3.7259    3.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    6.3736    4.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    5.9238    3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.9613    4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    3.1670    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    1.0618    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -1.1768    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -3.4029    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -2.6333    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -4.1387   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -2.8852   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -1.2780   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -2.8951   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0
 11 10  1  0
  5  3  1  0
 28 27  1  0
  3  4  2  0
 12 25  1  0
  3  2  1  0
 10  9  1  0
  2  1  1  0
 29 10  1  0
 29 55  1  6
 28  8  1  0
  8  9  2  0
 18 25  2  0
 18 15  1  0
 25 24  1  0
 28 29  1  0
 24 23  2  0
 15 13  1  0
 23 20  1  0
 29 30  1  0
 20 19  2  0
 19 18  1  0
 12 13  1  1
 13 14  2  0
 26 31  1  0
 15 16  1  0
 30 31  1  0
 16 17  1  0
 27 26  1  0
 26 51  1  1
  8  6  1  0
  5 35  1  0
 26 12  1  0
 28 54  1  1
  6  7  1  0
 20 21  1  0
 12 11  1  0
 21 22  1  0
 27 52  1  0
 27 53  1  0
 11 40  1  0
 11 41  1  0
 10 39  1  6
 30 56  1  0
 30 57  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 24 50  1  0
 23 49  1  0
 19 45  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.026  -2.780   0.543  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.722  -2.354   0.149  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.779  -3.328   0.227  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.965  -4.479   0.586  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.489  -2.747  -0.193  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.373  -3.455  -0.445  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.221  -4.942  -0.433  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.171  -2.644  -0.795  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.218  -1.545  -1.486  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.176  -1.080  -1.627  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.397   0.176  -0.784  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.519  -0.011   0.744  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.129   0.148   1.445  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.790  -0.656   1.445  0.00  0.00           O+0
HETATM   15  N   UNK     0       0.138   1.377   2.073  0.00  0.00           N+0
HETATM   16  O   UNK     0      -0.887   1.847   2.901  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.932   2.372   2.087  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.371   2.002   2.058  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.748   3.178   2.684  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.069   3.598   2.528  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.618   4.730   3.069  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.771   5.525   3.890  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.964   2.830   1.757  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.562   1.642   1.137  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.248   1.233   1.295  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.238  -1.300   1.209  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.479  -2.633   1.114  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.205  -3.060  -0.322  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.052  -2.294  -1.320  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.441  -1.978  -0.796  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.496  -1.446   0.525  0.00  0.00           O+0
HETATM   32  H   UNK     0      -6.024  -3.105   1.588  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.704  -1.927   0.447  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.382  -3.581  -0.112  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.483  -1.663  -0.259  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.159  -5.466  -0.629  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.824  -5.279   0.529  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.534  -5.266  -1.223  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.325  -0.802  -2.678  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.314   0.643  -1.169  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.595   0.895  -1.006  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.400   1.578   1.496  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.552   3.160   1.429  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.690   2.805   2.745  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.022   3.726   3.271  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.359   6.374   4.253  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.928   5.924   3.317  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.426   4.961   4.764  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.993   3.167   1.647  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.272   1.062   0.556  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.497  -1.177   2.270  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.130  -3.403   1.553  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.573  -2.633   1.725  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.347  -4.139  -0.433  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.143  -2.885  -2.242  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.958  -1.278  -1.462  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.041  -2.895  -0.785  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3   35                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6   36   37   38                                             
CONECT    8   28    9    6                                                  
CONECT    9   10    8                                                       
CONECT   10   11    9   29   39                                             
CONECT   11   10   12   40   41                                             
CONECT   12   25   13   26   11                                             
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15   18   13   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   42   43   44                                             
CONECT   18   25   15   19                                                  
CONECT   19   20   18   45                                                  
CONECT   20   23   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   46   47   48                                             
CONECT   23   24   20   49                                                  
CONECT   24   25   23   50                                                  
CONECT   25   12   18   24                                                  
CONECT   26   31   27   51   12                                             
CONECT   27   28   26   52   53                                             
CONECT   28   27    8   29   54                                             
CONECT   29   10   55   28   30                                             
CONECT   30   29   31   56   57                                             
CONECT   31   26   30                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   19                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   30                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

RDKit          3D

57 61  0  0  0  0  0  0  0  0999 V2000
   -6.0258   -2.7795    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217   -2.3536    0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -3.3280    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -4.4785    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -2.7474   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -3.4546   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -4.9423   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -2.6445   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -1.5454   -1.4856 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -1.0796   -1.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3968    0.1763   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -0.0107    0.7435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1287    0.1484    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903   -0.6564    1.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    1.3771    2.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    1.8465    2.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    2.3717    2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    2.0024    2.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476    3.1781    2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    3.5983    2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    4.7298    3.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    5.5247    3.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636    2.8301    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    1.6416    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    1.2333    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -1.3004    1.2094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4789   -2.6333    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -3.0597   -0.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0519   -2.2944   -1.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4414   -1.9775   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -1.4465    0.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0243   -3.1046    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7041   -1.9271    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821   -3.5806   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -1.6625   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -5.4663   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -5.2791    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -5.2656   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -0.8017   -2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    0.6428   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    0.8953   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    1.5784    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    3.1600    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    2.8054    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    3.7259    3.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    6.3736    4.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    5.9238    3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.9613    4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    3.1670    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    1.0618    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -1.1768    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -3.4029    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -2.6333    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -4.1387   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -2.8852   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -1.2780   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -2.8951   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0
 11 10  1  0
  5  3  1  0
 28 27  1  0
  3  4  2  0
 12 25  1  0
  3  2  1  0
 10  9  1  0
  2  1  1  0
 29 10  1  0
 29 55  1  6
 28  8  1  0
  8  9  2  0
 18 25  2  0
 18 15  1  0
 25 24  1  0
 28 29  1  0
 24 23  2  0
 15 13  1  0
 23 20  1  0
 29 30  1  0
 20 19  2  0
 19 18  1  0
 12 13  1  1
 13 14  2  0
 26 31  1  0
 15 16  1  0
 30 31  1  0
 16 17  1  0
 27 26  1  0
 26 51  1  1
  8  6  1  0
  5 35  1  0
 26 12  1  0
 28 54  1  1
  6  7  1  0
 20 21  1  0
 12 11  1  0
 21 22  1  0
 27 52  1  0
 27 53  1  0
 11 40  1  0
 11 41  1  0
 10 39  1  6
 30 56  1  0
 30 57  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 24 50  1  0
 23 49  1  0
 19 45  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₆N₂O₆

Average Mass

426.4690 Da

Monoisotopic Mass

426.17909 Da

IUPAC Name

methyl (2E)-3-[(1'R,3S,4'S,7'R,8'S)-1,6-dimethoxy-2-oxo-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecan]-5'-en-6'-yl]but-2-enoate

Traditional Name

methyl (2E)-3-[(1'R,3S,4'S,7'R,8'S)-1,6-dimethoxy-2-oxo-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecan]-5'-en-6'-yl]but-2-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(C(=O)OC([H])([H])[H])=C(/C1=N[C@@]2([H])C([H])([H])[C@@]3(C(=O)N(OC([H])([H])[H])C4=C3C([H])=C([H])C(OC([H])([H])[H])=C4[H])[C@]3([H])OC([H])([H])[C@@]2([H])[C@@]1([H])C3([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H26N2O6/c1-12(7-20(26)29-3)21-14-9-19-23(10-17(24-21)15(14)11-31-19)16-6-5-13(28-2)8-18(16)25(30-4)22(23)27/h5-8,14-15,17,19H,9-11H2,1-4H3/b12-7+/t14-,15+,17+,19-,23+/m1/s1

InChI Key

ZDFFECACYJADGQ-AHXSKBCZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gelsemium elegans	JEOL database	Yamada, Y., et al, Tetrahedron 64, 7690 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Not Available

Direct Parent

Indoles and derivatives

Alternative Parents

Substituents

Indole or derivatives
Anisole
Phenol ether
Alkyl aryl ether
Fatty acid ester
Oxepane
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Pyrroline
Carboxylic acid ester
Ketimine
Oxacycle
Azacycle
Carboxylic acid derivative
Organic 1,3-dipolar compound
Dialkyl ether
Ether
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Imine
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
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	2.22	ALOGPS
logP	2.12	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	5.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.74 m³·mol⁻¹	ChemAxon
Polarizability	44.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

101449930

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yamada, Y., et al. (2008). Yamada, Y., et al, Tetrahedron 64, 7690 (2008). Tetrahedron.

Showing NP-Card for 11-methoxygelsecrotonidine (NP0037387)

MOL for NP0037387 (11-methoxygelsecrotonidine)

3D MOL for NP0037387 (11-methoxygelsecrotonidine)

3D SDF for NP0037387 (11-methoxygelsecrotonidine)

3D-SDF for NP0037387 (11-methoxygelsecrotonidine)

PDB for NP0037387 (11-methoxygelsecrotonidine)

3D PDB for NP0037387 (11-methoxygelsecrotonidine)

SMILES for NP0037387 (11-methoxygelsecrotonidine)

INCHI for NP0037387 (11-methoxygelsecrotonidine)

Structure for NP0037387 (11-methoxygelsecrotonidine)

3D Structure for NP0037387 (11-methoxygelsecrotonidine)