NP-MRD: Showing NP-Card for (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-trien-12-ium (NP0181346)

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Record Information

Version

1.0

Created at

2022-09-03 19:50:57 UTC

Updated at

2022-09-03 19:50:57 UTC

NP-MRD ID

NP0181346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-trien-12-ium

Description

Alstiphyllanine C belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group. (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-trien-12-ium is found in Alstonia macrophylla. It was first documented in 2010 (PMID: 20189404). Based on a literature review very few articles have been published on Alstiphyllanine C (PMID: 22560833).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221502D          

 45 51  0  0  1  0            999 V2000
   -0.9531    3.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    0.5654    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0741   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.1805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2468    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    1.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9031    1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    2.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    1.0687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9169    0.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    1.1220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6275    3.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1594    2.9330    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
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  9 20  1  0  0  0  0
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  7 21  1  6  0  0  0
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  5 22  1  0  0  0  0
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  9 25  1  0  0  0  0
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 26 27  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  2  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
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 30 41  1  0  0  0  0
 25 42  1  1  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  CHG  1   5   1
M  END

     RDKit          3D

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   -0.4266   -2.7344   -2.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3994    3.3316   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 55  1  6
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  4 50  1  0
  4 51  1  0
  2 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
M  CHG  1   5   1
M  END


  Mrv1652309032221502D          

 45 51  0  0  1  0            999 V2000
   -0.9531    3.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4714    0.5654    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0741   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.1805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2468    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    1.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9031    1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    2.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    1.0687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9169    0.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    1.1220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6860    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509    2.4543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4875    2.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4853    3.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    3.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    4.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    4.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    5.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    6.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895    6.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    5.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    6.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    4.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    4.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    3.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    4.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099    2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    3.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    4.2330    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  1  0  0  0
  7 21  1  6  0  0  0
 20 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  6  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  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
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 30 41  1  0  0  0  0
 25 42  1  1  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
NP0181346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(COC(=O)C2=CC(OC)=C(OC)C(OC)=C2)[C@H]2C[C@H]3[C@]45O[C@@H](C[C@]14C1=CC(OC)=CC=C1N5C)[N+]3(C)C\C2=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C34H41N2O9/c1-9-19-17-36(3)27-15-22(19)32(31(38)43-8,18-44-30(37)20-12-25(40-5)29(42-7)26(13-20)41-6)33-16-28(36)45-34(27,33)35(2)24-11-10-21(39-4)14-23(24)33/h9-14,22,27-28H,15-18H2,1-8H3/q+1/b19-9-/t22-,27-,28-,32-,33-,34-,36?/m0/s1

> <INCHI_KEY>
WHACFBRHAHLZJN-AXWMRBGZSA-N

> <FORMULA>
C34H41N2O9

> <MOLECULAR_WEIGHT>
621.706

> <EXACT_MASS>
621.280657328

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.23760965656147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1^{9,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3,5,7-trien-12-ium

> <JCHEM_LOGP>
-0.034941955805079125

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.138735974705763

> <JCHEM_POLAR_SURFACE_AREA>
101.99000000000002

> <JCHEM_REFRACTIVITY>
176.39739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1^{9,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3,5,7-trien-12-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.779   6.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.805   4.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.485   3.692   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.557   1.981   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.880   1.055   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0       0.138  -0.294   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.437   0.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.194   1.551   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.818   3.128   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.419   3.131   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.438   4.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.947   3.982   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.966   5.137   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.475   4.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.438   2.522   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.420   1.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.910   1.671   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.703   0.769   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.663  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.227   1.995   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.578   0.249   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.754   2.094   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.281   3.555   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.028   4.581   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.777   4.581   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.772   6.121   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.437   6.887   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.432   8.427   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.097   9.194   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.764   9.201   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.760  10.741   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.091  11.515   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.087  13.055   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.419  13.828   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.427  10.748   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.759  11.522   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.754  13.062   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.431   9.208   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.767   8.442   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.771   6.902   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.100   8.435   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.031   5.475   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.432   4.836   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.884   7.008   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.138   7.902   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   22                                             
CONECT    6    5                                                            
CONECT    7    5    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20   25                                             
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    9   21   22                                             
CONECT   21   20    7                                                       
CONECT   22   20    5   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24    9   26   42                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   30                                                       
CONECT   42   25   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₁N₂O₉

Average Mass

621.7060 Da

Monoisotopic Mass

621.28066 Da

IUPAC Name

(1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1^{9,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3,5,7-trien-12-ium

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(COC(=O)C2=CC(OC)=C(OC)C(OC)=C2)[C@H]2C[C@H]3[C@]45O[C@@H](C[C@]14C1=CC(OC)=CC=C1N5C)[N+]3(C)C\C2=C\C

InChI Identifier

InChI=1S/C34H41N2O9/c1-9-19-17-36(3)27-15-22(19)32(31(38)43-8,18-44-30(37)20-12-25(40-5)29(42-7)26(13-20)41-6)33-16-28(36)45-34(27,33)35(2)24-11-10-21(39-4)14-23(24)33/h9-14,22,27-28H,15-18H2,1-8H3/q+1/b19-9-/t22-,27-,28-,32-,33-,34-,36?/m0/s1

InChI Key

WHACFBRHAHLZJN-AXWMRBGZSA-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
Alstonia macrophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Corynanthean-type alkaloids

Sub Class

Not Available

Direct Parent

Corynanthean-type alkaloids

Alternative Parents

Substituents

Corynanthean skeleton
Pyridoindole
Carbazole
Beta-carboline
Gallic acid or derivatives
M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Quinolizidine
Benzoic acid or derivatives
Indole or derivatives
Benzoyl
Methoxybenzene
Dialkylarylamine
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Piperidine
Tetraalkylammonium salt
Methyl ester
Oxazolidine
Oxolane
Quaternary ammonium salt
Carboxylic acid ester
Hemiaminal
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Amine
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organic cation
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	-0.035	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	101.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	176.4 m³·mol⁻¹	ChemAxon
Polarizability	65.24 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047167

Chemspider ID

24625834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45270515

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Arai H, Zaima K, Mitsuta E, Tamamoto H, Saito A, Hirasawa Y, Rahman A, Kusumawati I, Zaini NC, Morita H: Alstiphyllanines I-O, ajmaline type alkaloids from Alstonia macrophylla showing vasorelaxant activity. Bioorg Med Chem. 2012 Jun 1;20(11):3454-9. doi: 10.1016/j.bmc.2012.04.013. Epub 2012 Apr 16. [PubMed:22560833 ]
Arai H, Hirasawa Y, Rahman A, Kusumawati I, Zaini NC, Sato S, Aoyama C, Takeo J, Morita H: Alstiphyllanines E-H, picraline and ajmaline-type alkaloids from Alstonia macrophylla inhibiting sodium glucose cotransporter. Bioorg Med Chem. 2010 Mar 15;18(6):2152-2158. doi: 10.1016/j.bmc.2010.01.077. Epub 2010 Feb 6. [PubMed:20189404 ]
LOTUS database [Link]

Showing NP-Card for (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-trien-12-ium (NP0181346)

MOL for NP0181346 ((1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-trien-12-ium)

3D MOL for NP0181346 ((1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-trien-12-ium)

3D SDF for NP0181346 ((1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-trien-12-ium)

3D-SDF for NP0181346 ((1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-trien-12-ium)

PDB for NP0181346 ((1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-trien-12-ium)

3D PDB for NP0181346 ((1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-trien-12-ium)

SMILES for NP0181346 ((1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-trien-12-ium)

INCHI for NP0181346 ((1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-trien-12-ium)

Structure for NP0181346 ((1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-trien-12-ium)

3D Structure for NP0181346 ((1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-6-methoxy-19-(methoxycarbonyl)-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-trien-12-ium)