NP-MRD: Showing NP-Card for Amataine (NP0050833)

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Record Information

Version

1.0

Created at

2022-04-27 22:11:34 UTC

Updated at

2022-04-27 22:11:34 UTC

NP-MRD ID

NP0050833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amataine

Description

Amataine, also known as subssesiline or grandifoline, belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids. Amataine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Amataine is found in Hedranthera barteri and Heteranthera barteri. It was first documented in 2014 (PMID: 25052206). Based on a literature review very few articles have been published on amataine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200122D          

 53 66  0  0  1  0            999 V2000
    0.4624   -3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
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 27 39  1  0  0  0  0
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  4 52  1  0  0  0  0
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M  END

     RDKit          3D

101114  0  0  0  0  0  0  0  0999 V2000
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 46 44  1  0
 44 45  1  6
 45 21  1  0
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 33 32  1  1
 33 53  1  0
 33 34  1  0
 34 41  2  0
 41 42  1  0
 42 43  1  0
 42 20  1  0
 20 19  1  6
 19 18  1  0
 41 38  1  0
 38 39  1  0
 39 40  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 50 51  1  0
 51  5  1  0
 14  6  1  0
 52 14  1  0
 46 50  1  0
 43 44  1  0
 13  8  1  0
 18 17  1  0
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 20 21  1  0
 27 23  1  0
 53 30  1  0
 35 34  1  0
 53 23  1  0
 20 33  1  0
  1 54  1  0
  1 55  1  0
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  7 57  1  0
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 11 60  1  0
 12 61  1  0
 15 62  1  0
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 16 64  1  0
 16 65  1  0
 52100  1  1
 49 96  1  0
 49 97  1  0
 48 94  1  0
 48 95  1  0
 46 93  1  6
 45 91  1  0
 45 92  1  0
 21 67  1  1
 22 68  1  0
 22 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 27 74  1  6
 28 75  1  0
 28 76  1  0
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 29 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 53101  1  1
 43 89  1  0
 43 90  1  0
 18 66  1  6
 40 86  1  0
 40 87  1  0
 40 88  1  0
 37 85  1  0
 36 84  1  0
 35 83  1  0
 51 98  1  0
 51 99  1  0
M  END


  Mrv1652304282200122D          

 53 66  0  0  1  0            999 V2000
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   -0.0176   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1446   -2.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   -3.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -4.6075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6206   -4.3093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3767   -3.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -3.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0333   -4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -4.7424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4046   -5.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -5.9774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9857   -5.4697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2373   -5.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -5.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -4.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -6.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -7.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -6.8016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2379   -7.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347   -6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -6.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -2.2389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6399   -1.8967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1298   -1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1953   -1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5091   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -2.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950   -3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477   -4.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811   -3.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618   -2.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848   -2.5614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2089   -2.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9547   -3.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5806   -3.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -3.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616   -3.6869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7464   -4.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006   -0.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4460    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -1.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857   -1.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 25  1  1  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 38 37  1  6  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 43 40  1  6  0  0  0
 11 43  1  0  0  0  0
 43 44  1  0  0  0  0
  8 44  1  0  0  0  0
 29 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 27 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 26 51  1  6  0  0  0
  4 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2NC3=CC=CC=C3[C@@]22CCN3[C@H]2[C@]2(CCO[C@H]2[C@@]24C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@]8([C@H]76)C6=C(N(C2)[C@@]58O[C@@H]34)C(OC)=CC=C6)C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1

> <INCHI_KEY>
RZBFPDQKWUWUCK-SFUBKHQQSA-N

> <FORMULA>
C43H48N4O6

> <MOLECULAR_WEIGHT>
716.879

> <EXACT_MASS>
716.357385282

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
79.04159416419824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,6R,17R,21R,23R,31R,37S,41R,43S,46S,47R)-26-methoxy-3,22,38-trioxa-10,20,24,34-tetraazatetradecacyclo[22.20.1.1^{6,17}.1^{31,34}.0^{1,21}.0^{2,6}.0^{9,17}.0^{11,16}.0^{23,31}.0^{23,43}.0^{25,30}.0^{37,41}.0^{20,47}.0^{41,46}]heptatetraconta-8,11,13,15,25(30),26,28-heptaene-8-carboxylate

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.585677088333332

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.072352402451319

> <JCHEM_PKA_STRONGEST_BASIC>
10.015324789824962

> <JCHEM_POLAR_SURFACE_AREA>
84.97000000000001

> <JCHEM_REFRACTIVITY>
198.1710999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,6R,17R,21R,23R,31R,37S,41R,43S,46S,47R)-26-methoxy-3,22,38-trioxa-10,20,24,34-tetraazatetradecacyclo[22.20.1.1^{6,17}.1^{31,34}.0^{1,21}.0^{2,6}.0^{9,17}.0^{11,16}.0^{23,31}.0^{23,43}.0^{25,30}.0^{37,41}.0^{20,47}.0^{41,46}]heptatetraconta-8,11,13,15,25(30),26,28-heptaene-8-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.863  -7.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.033  -6.209   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.604  -4.806   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.137  -4.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.033  -5.909   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.396  -7.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.437  -8.601   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.892  -8.044   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.437  -6.385   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.435  -5.347   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.753  -5.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.662  -7.572   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.100  -8.852   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.355 -10.238   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.131 -11.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.707 -10.210   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.310 -10.841   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.160  -9.807   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.834  -8.468   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.133 -12.353   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.366 -13.269   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.796 -12.696   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.044 -13.644   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.345 -12.818   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.806 -11.404   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.145  -4.179   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.661  -3.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.576  -2.185   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.076  -1.962   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.889  -3.261   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      13.431  -3.112   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      14.017  -4.535   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.448  -5.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.671  -6.628   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.462  -7.583   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.031  -7.014   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.809  -5.490   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.358  -4.781   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.723  -4.792   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       9.249  -6.315   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      10.417  -7.304   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.629  -6.385   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.768  -6.882   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.993  -8.288   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.721  -0.563   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.832   0.694   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.255  -0.423   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.899   0.976   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.266  -1.921   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.800  -1.523   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.122  -2.913   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.773  -3.255   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.306  -3.105   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   52                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   16   19                                             
CONECT    8    7    9   13   44                                             
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   26   43                                             
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22   25                                             
CONECT   16   15    7   17                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18    7                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   15   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   15                                                       
CONECT   26   11   27   51                                                  
CONECT   27   26   28   39   49                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   45                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32   38                                                  
CONECT   38   37   30   39   42                                             
CONECT   39   38   27   40                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41   38                                                       
CONECT   43   40   11   44                                                  
CONECT   44   43    8                                                       
CONECT   45   29   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   27   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   26                                                       
CONECT   52    4   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  132    0
END

View in JSmol

Synonyms

Value	Source
Grandifoline	ChEBI
Subssesiline	ChEBI

Chemical Formula

C₄₃H₄₈N₄O₆

Average Mass

716.8790 Da

Monoisotopic Mass

716.35739 Da

IUPAC Name

methyl (1R,2R,6R,17R,21R,23R,31R,37S,41R,43S,46S,47R)-26-methoxy-3,22,38-trioxa-10,20,24,34-tetraazatetradecacyclo[22.20.1.1^{6,17}.1^{31,34}.0^{1,21}.0^{2,6}.0^{9,17}.0^{11,16}.0^{23,31}.0^{23,43}.0^{25,30}.0^{37,41}.0^{20,47}.0^{41,46}]heptatetraconta-8,11,13,15,25(30),26,28-heptaene-8-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2NC3=CC=CC=C3[C@@]22CCN3[C@H]2[C@]2(CCO[C@H]2[C@@]24C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@]8([C@H]76)C6=C(N(C2)[C@@]58O[C@@H]34)C(OC)=CC=C6)C1

InChI Identifier

InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1

InChI Key

RZBFPDQKWUWUCK-SFUBKHQQSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Hedranthera barteri	Plant	KNApSAcK
Heteranthera barteri	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aspidospermatan-type alkaloids

Sub Class

Not Available

Direct Parent

Aspidospermatan-type alkaloids

Alternative Parents

Substituents

Aspidosperma alkaloid
Chromenopyridine
Carbazole
Azaspirodecane
Quinolidine
Indole or derivatives
Dihydroindole
Indolizidine
Anisole
Dialkylarylamine
Alkyl aryl ether
Aralkylamine
Secondary aliphatic/aromatic amine
1,3-oxazinane
Oxane
Oxazinane
Piperidine
Benzenoid
N-alkylpyrrolidine
Alpha,beta-unsaturated carboxylic ester
Pyrrolidine
Enoate ester
Methyl ester
Tetrahydrofuran
Vinylogous amide
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Tertiary aliphatic amine
Hemiaminal
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Ether
Enamine
Dialkyl ether
Oxacycle
Secondary amine
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:2625 )
indole alkaloid (CHEBI:2625 )
spiro compound (CHEBI:2625 )
methyl ester (CHEBI:2625 )
bridged compound (CHEBI:2625 )
organic heteropolycyclic compound (CHEBI:2625 )

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	3.95	ALOGPS
logP	3.59	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.07	ChemAxon
pKa (Strongest Basic)	10.02	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	84.97 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	198.17 m³·mol⁻¹	ChemAxon
Polarizability	79.04 Å³	ChemAxon
Number of Rings	14	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

C00001684

Chemspider ID

21864732

KEGG Compound ID

C08433

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441539

PDB ID

Not Available

ChEBI ID

2625

Good Scents ID

Not Available

References

General References

Terada Y, Kitajima M, Taguchi F, Takayama H, Horie S, Watanabe T: Identification of Indole Alkaloid Structural Units Important for Stimulus-Selective TRPM8 Inhibition: SAR Study of Naturally Occurring Iboga Derivatives. J Nat Prod. 2014 Aug 22;77(8):1831-8. doi: 10.1021/np500235b. [PubMed:25052206 ]

Showing NP-Card for Amataine (NP0050833)

MOL for NP0050833 (Amataine)

3D MOL for NP0050833 (Amataine)

3D SDF for NP0050833 (Amataine)

3D-SDF for NP0050833 (Amataine)

PDB for NP0050833 (Amataine)

3D PDB for NP0050833 (Amataine)

SMILES for NP0050833 (Amataine)

INCHI for NP0050833 (Amataine)

Structure for NP0050833 (Amataine)

3D Structure for NP0050833 (Amataine)