NP-MRD: Showing NP-Card for methyl (1s,12r,14s,15e,18s)-12-[(1's,2s,3'r,8's,9's)-9'-ethyl-5-methoxy-3-oxo-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate (NP0308919)

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Record Information

Version

2.0

Created at

2022-09-11 03:04:52 UTC

Updated at

2022-09-11 03:04:52 UTC

NP-MRD ID

NP0308919

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,12r,14s,15e,18s)-12-[(1's,2s,3'r,8's,9's)-9'-ethyl-5-methoxy-3-oxo-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Description

CHEMBL3581906 belongs to the class of organic compounds known as vobasan alkaloids. These are alkaloids containing the vobasan skeleton. methyl (1s,12r,14s,15e,18s)-12-[(1's,2s,3'r,8's,9's)-9'-ethyl-5-methoxy-3-oxo-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate is found in Tabernaemontana corymbosa. Based on a literature review very few articles have been published on CHEMBL3581906.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112205042D          

 49 57  0  0  1  0            999 V2000
    7.9808   -1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8410    0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3934    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164    1.6921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900    2.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448    1.8321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3652    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005    1.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    3.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  9 17  1  0  0  0  0
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 10 18  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 32  1  1  0  0  0
 39 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  1  0  0  0
 34 41  1  1  0  0  0
 29 42  1  1  0  0  0
 21 42  1  0  0  0  0
 18 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44  3  1  1  0  0  0
 44 45  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          2D

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 29 27  1  6
 33 34  1  0
 29 40  1  0
 20 21  1  0
 10 18  1  0
 17 12  1  0
  3 44  1  0
 17  9  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 37 83  1  0
 37 84  1  0
 36 82  1  1
 35 80  1  0
 35 81  1  0
 34 79  1  6
 41 90  1  0
 41 91  1  0
 40 89  1  6
 39 88  1  6
 31 75  1  0
 31 76  1  0
 30 73  1  0
 30 74  1  0
 42 92  1  0
 23 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 20 68  1  0
 18 67  1  1
 43 93  1  0
 43 94  1  0
 44 95  1  6
 45 96  1  6
  7 59  1  1
  8 60  1  0
  8 61  1  0
 11 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
  6 56  1  0
  6 57  1  0
  6 58  1  0
  4 54  1  0
  4 55  1  0
  2 53  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 49 97  1  0
 49 98  1  0
 49 99  1  0
 33 77  1  0
 33 78  1  0
M  END


  Mrv1652309112205042D          

 49 57  0  0  1  0            999 V2000
    7.9808   -1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8410    0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3934    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164    1.6921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900    2.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448    1.8321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3652    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005    1.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    3.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369    0.5268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7021   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998   -1.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070   -2.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -2.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117   -0.8611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8613   -1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151   -1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258   -1.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    0.2655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5564   -0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -1.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4321   -1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -0.7068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5280   -0.1779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8736    0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -0.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    0.3440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0020    1.0943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2358    1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    2.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7413    2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 32  1  1  0  0  0
 39 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  1  0  0  0
 34 41  1  1  0  0  0
 29 42  1  1  0  0  0
 21 42  1  0  0  0  0
 18 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44  3  1  1  0  0  0
 44 45  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(CC[C@]31NC3=C(C=C(OC)C(=C3)[C@H]3C[C@H]4[C@@H]([C@H](CC5=C3NC3=CC=CC=C53)N(C)C\C4=C\C)C(=O)OC)C1=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C41H50N4O4/c1-6-23-14-22-15-31-38(23)45(20-22)13-12-41(31)39(46)30-19-35(48-4)27(17-33(30)43-41)28-16-26-24(7-2)21-44(3)34(36(26)40(47)49-5)18-29-25-10-8-9-11-32(25)42-37(28)29/h7-11,17,19,22-23,26,28,31,34,36,38,42-43H,6,12-16,18,20-21H2,1-5H3/b24-7-/t22-,23-,26+,28+,31+,34-,36-,38-,41-/m0/s1

> <INCHI_KEY>
VNPNTCIULDUSTQ-HVIOGEPBSA-N

> <FORMULA>
C41H50N4O4

> <MOLECULAR_WEIGHT>
662.875

> <EXACT_MASS>
662.383206106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
75.55615278538524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,12R,14S,15E,18S)-12-[(1'S,2S,3'R,8'S,9'S)-9'-ethyl-5-methoxy-3-oxo-1,3-dihydro-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0^{3,8}]undecane]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

> <JCHEM_LOGP>
5.952958987666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.590343942821853

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.809639619234792

> <JCHEM_PKA_STRONGEST_BASIC>
8.85128806218134

> <JCHEM_POLAR_SURFACE_AREA>
86.9

> <JCHEM_REFRACTIVITY>
194.70190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,12R,14S,15E,18S)-12-[(1'S,2S,3'R,8'S,9'S)-9'-ethyl-5-methoxy-3-oxo-1H-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0^{3,8}]undecane]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      14.898  -2.457   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.368  -0.947   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.636   0.501   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.668   1.723   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      14.964   3.159   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      16.035   4.349   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   3.420   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.882   4.171   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.312   3.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.531   2.497   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.028   2.830   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.879   4.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.641   5.278   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.815   6.809   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.227   7.423   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.465   6.508   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.291   4.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.962   0.983   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.777  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.333   0.534   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.148  -0.449   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.407  -1.967   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.852  -2.502   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.037  -1.518   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.080  -2.863   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.466  -4.427   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.044  -2.683   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.542  -4.230   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.942  -1.607   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.474  -3.149   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.895  -3.356   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       0.981  -1.980   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.793   0.143   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.219   0.496   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.039  -0.981   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.010  -2.261   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.807  -3.728   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.267  -4.382   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.718  -1.319   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.852  -0.332   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.631   0.980   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       4.624  -0.227   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      11.401   0.266   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.995   0.642   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.070   2.043   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.640   2.877   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.123   1.395   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.976   4.563   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.584   5.299   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   45                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    9   12                                                  
CONECT   18   10   19   43                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   42                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   40   42                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   32   40                                                  
CONECT   40   39   29   41                                                  
CONECT   41   40   34                                                       
CONECT   42   29   21                                                       
CONECT   43   18   44                                                       
CONECT   44   43    3   45                                                  
CONECT   45   44    7   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₀N₄O₄

Average Mass

662.8750 Da

Monoisotopic Mass

662.38321 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(CC[C@]31NC3=C(C=C(OC)C(=C3)[C@H]3C[C@H]4[C@@H]([C@H](CC5=C3NC3=CC=CC=C53)N(C)C\C4=C\C)C(=O)OC)C1=O)C2

InChI Identifier

InChI=1S/C41H50N4O4/c1-6-23-14-22-15-31-38(23)45(20-22)13-12-41(31)39(46)30-19-35(48-4)27(17-33(30)43-41)28-16-26-24(7-2)21-44(3)34(36(26)40(47)49-5)18-29-25-10-8-9-11-32(25)42-37(28)29/h7-11,17,19,22-23,26,28,31,34,36,38,42-43H,6,12-16,18,20-21H2,1-5H3/b24-7-/t22-,23-,26+,28+,31+,34-,36-,38-,41-/m0/s1

InChI Key

VNPNTCIULDUSTQ-HVIOGEPBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tabernaemontana corymbosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vobasan alkaloids. These are alkaloids containing the vobasan skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Vobasan alkaloids

Sub Class

Not Available

Direct Parent

Vobasan alkaloids

Alternative Parents

Substituents

Vobasan skeleton
Quinolizidine
3-alkylindole
Quinolidine
Indole
Indole or derivatives
Dihydroindole
Piperidinecarboxylic acid
Anisole
Aryl ketone
Aryl alkyl ketone
Secondary aliphatic/aromatic amine
Alkyl aryl ether
Aralkylamine
Piperidine
Benzenoid
Methyl ester
Heteroaromatic compound
Vinylogous amide
Pyrrole
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Ketone
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Secondary amine
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
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

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

59006890

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122179188

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1s,12r,14s,15e,18s)-12-[(1's,2s,3'r,8's,9's)-9'-ethyl-5-methoxy-3-oxo-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate (NP0308919)

MOL for NP0308919 (methyl (1s,12r,14s,15e,18s)-12-[(1's,2s,3'r,8's,9's)-9'-ethyl-5-methoxy-3-oxo-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D MOL for NP0308919 (methyl (1s,12r,14s,15e,18s)-12-[(1's,2s,3'r,8's,9's)-9'-ethyl-5-methoxy-3-oxo-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D SDF for NP0308919 (methyl (1s,12r,14s,15e,18s)-12-[(1's,2s,3'r,8's,9's)-9'-ethyl-5-methoxy-3-oxo-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D-SDF for NP0308919 (methyl (1s,12r,14s,15e,18s)-12-[(1's,2s,3'r,8's,9's)-9'-ethyl-5-methoxy-3-oxo-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

PDB for NP0308919 (methyl (1s,12r,14s,15e,18s)-12-[(1's,2s,3'r,8's,9's)-9'-ethyl-5-methoxy-3-oxo-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D PDB for NP0308919 (methyl (1s,12r,14s,15e,18s)-12-[(1's,2s,3'r,8's,9's)-9'-ethyl-5-methoxy-3-oxo-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

SMILES for NP0308919 (methyl (1s,12r,14s,15e,18s)-12-[(1's,2s,3'r,8's,9's)-9'-ethyl-5-methoxy-3-oxo-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

INCHI for NP0308919 (methyl (1s,12r,14s,15e,18s)-12-[(1's,2s,3'r,8's,9's)-9'-ethyl-5-methoxy-3-oxo-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

Structure for NP0308919 (methyl (1s,12r,14s,15e,18s)-12-[(1's,2s,3'r,8's,9's)-9'-ethyl-5-methoxy-3-oxo-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D Structure for NP0308919 (methyl (1s,12r,14s,15e,18s)-12-[(1's,2s,3'r,8's,9's)-9'-ethyl-5-methoxy-3-oxo-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)