NP-MRD: Showing NP-Card for (1s,2r,4r,12s,18r)-14,14,18-trimethyl-5-[(1r,12r,15s,17s)-1,14,14-trimethyl-19-oxo-9,13-diazapentacyclo[13.2.2.0²,¹⁰.0³,⁸.0¹²,¹⁷]nonadeca-2(10),3,5,7-tetraen-7-yl]-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-16-one (NP0174724)

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Record Information

Version

2.0

Created at

2022-09-03 12:01:43 UTC

Updated at

2022-09-03 12:01:43 UTC

NP-MRD ID

NP0174724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4r,12s,18r)-14,14,18-trimethyl-5-[(1r,12r,15s,17s)-1,14,14-trimethyl-19-oxo-9,13-diazapentacyclo[13.2.2.0²,¹⁰.0³,⁸.0¹²,¹⁷]nonadeca-2(10),3,5,7-tetraen-7-yl]-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-16-one

Description

Aristoaristone belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. (1s,2r,4r,12s,18r)-14,14,18-trimethyl-5-[(1r,12r,15s,17s)-1,14,14-trimethyl-19-oxo-9,13-diazapentacyclo[13.2.2.0²,¹⁰.0³,⁸.0¹²,¹⁷]nonadeca-2(10),3,5,7-tetraen-7-yl]-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-16-one is found in Aristotelia australasica. Based on a literature review very few articles have been published on Aristoaristone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032214012D          

 46 56  0  0  1  0            999 V2000
   -3.1961    4.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    3.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    4.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    4.8020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5813    5.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    5.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    5.3593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    4.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    5.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    5.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    4.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    5.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    6.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    6.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7198    7.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3173    6.2720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0986    3.1758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5943    3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    4.0524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  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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 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
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 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
 18 22  1  0  0  0  0
 11 22  1  0  0  0  0
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 20 30  1  0  0  0  0
 23 30  1  0  0  0  0
 28 31  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 10 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
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
  7 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  1  0  0  0
 46 45  1  6  0  0  0
  5 46  1  0  0  0  0
 39 46  1  0  0  0  0
M  END

     RDKit          3D

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 36 83  1  0
 35 82  1  0
 34 81  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 41 87  1  0
 41 88  1  0
 44 89  1  1
 45 90  1  0
 45 91  1  0
 46 92  1  6
  5 54  1  1
  6 55  1  0
  6 56  1  0
  4 53  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
M  END


  Mrv1652309032214012D          

 46 56  0  0  1  0            999 V2000
   -3.1961    4.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    3.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    4.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    4.8020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5813    5.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    5.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    5.3593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    4.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    5.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    5.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    4.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    5.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    6.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    6.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    6.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535    6.7852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7198    7.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848    7.1798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7011    6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    6.2720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2186    6.7596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7807    6.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    7.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    8.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    8.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    7.4153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4941    8.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    9.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    8.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    4.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236    4.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    3.5905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3731    3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    2.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    1.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    3.1758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5943    3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    4.0524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
 18 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 20 30  1  0  0  0  0
 23 30  1  0  0  0  0
 28 31  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 10 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
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
  7 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  1  0  0  0
 46 45  1  6  0  0  0
  5 46  1  0  0  0  0
 39 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CC(=O)C3C[C@@H]1[C@H]1C[C@]22[C@@H](N1C3(C)C)C1=CC=CC=C1N2C1=C2NC3=C(C2=CC=C1)[C@]1(C)CC(=O)[C@H]2C[C@@H]1[C@@H](C3)NC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H46N4O2/c1-36(2)24-14-22-26(42-36)16-27-33(38(22,5)18-31(24)45)21-11-9-13-29(34(21)41-27)43-28-12-8-7-10-20(28)35-40(43)17-30-23-15-25(37(3,4)44(30)35)32(46)19-39(23,40)6/h7-13,22-26,30,35,41-42H,14-19H2,1-6H3/t22-,23-,24-,25?,26-,30-,35+,38-,39-,40+/m1/s1

> <INCHI_KEY>
OWYWPQXQGGTSKJ-JEYZYYSISA-N

> <FORMULA>
C40H46N4O2

> <MOLECULAR_WEIGHT>
614.834

> <EXACT_MASS>
614.362076737

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
70.53670749140306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,12S,18R)-14,14,18-trimethyl-5-[(1R,12R,15S,17S)-1,14,14-trimethyl-19-oxo-9,13-diazapentacyclo[13.2.2.0^{2,10}.0^{3,8}.0^{12,17}]nonadeca-2(10),3,5,7-tetraen-7-yl]-5,13-diazahexacyclo[13.3.1.0^{2,13}.0^{4,12}.0^{4,18}.0^{6,11}]nonadeca-6,8,10-trien-16-one

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
5.4935783093333335

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.753902866653227

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.174120153965497

> <JCHEM_PKA_STRONGEST_BASIC>
10.30994438915973

> <JCHEM_POLAR_SURFACE_AREA>
68.44

> <JCHEM_REFRACTIVITY>
179.2192

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,12S,18R)-14,14,18-trimethyl-5-[(1R,12R,15S,17S)-1,14,14-trimethyl-19-oxo-9,13-diazapentacyclo[13.2.2.0^{2,10}.0^{3,8}.0^{12,17}]nonadeca-2(10),3,5,7-tetraen-7-yl]-5,13-diazahexacyclo[13.3.1.0^{2,13}.0^{4,12}.0^{4,18}.0^{6,11}]nonadeca-6,8,10-trien-16-one

> <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      -5.966   8.328   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.745   7.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.908   6.380   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.017   8.877   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.390   8.964   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.085   9.901   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.390   9.347   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.782  10.004   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.838   8.883   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.377   8.917   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.118  10.267   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.679  10.369   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.790   9.301   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.269   9.729   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.638  11.224   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.528  12.292   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.049  11.864   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.700  12.666   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.077  14.157   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.892  13.402   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.175  11.706   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.326  11.708   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.275  12.618   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.457  11.313   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.937  13.748   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.150  15.554   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.044  16.527   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.004  16.169   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.193  15.510   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.680  13.842   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.656  15.782   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.082  17.262   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.125  16.242   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.177   7.600   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.436   6.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.897   6.216   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.097   7.532   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.584   7.819   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.611   6.702   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.697   5.888   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.087   5.134   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.699   4.775   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.109   3.291   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.917   5.928   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.976   6.674   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.836   7.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   44                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   38                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   37                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   18   11   23                                             
CONECT   23   22   24   25   30                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   20   23                                                  
CONECT   31   28   19   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   10   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    9   38                                                  
CONECT   38   37    7   39                                                  
CONECT   39   38   40   41   46                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    2   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45    5   39                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆N₄O₂

Average Mass

614.8340 Da

Monoisotopic Mass

614.36208 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12CC(=O)C3C[C@@H]1[C@H]1C[C@]22[C@@H](N1C3(C)C)C1=CC=CC=C1N2C1=C2NC3=C(C2=CC=C1)[C@]1(C)CC(=O)[C@H]2C[C@@H]1[C@@H](C3)NC2(C)C

InChI Identifier

InChI=1S/C40H46N4O2/c1-36(2)24-14-22-26(42-36)16-27-33(38(22,5)18-31(24)45)21-11-9-13-29(34(21)41-27)43-28-12-8-7-10-20(28)35-40(43)17-30-23-15-25(37(3,4)44(30)35)32(46)19-39(23,40)6/h7-13,22-26,30,35,41-42H,14-19H2,1-6H3/t22-,23-,24-,25?,26-,30-,35+,38-,39-,40+/m1/s1

InChI Key

OWYWPQXQGGTSKJ-JEYZYYSISA-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
Aristotelia australasica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Pyrroloquinolines

Direct Parent

Pyrroloquinolines

Alternative Parents

Substituents

Carbazole
Pyrroloquinoline
Pyrroloindole
Alkyldiarylamine
Isoquinolone
3-alkylindole
Indole
Indole or derivatives
Indolizidine
Tertiary aliphatic/aromatic amine
Aralkylamine
Benzenoid
N-alkylpyrrolidine
Piperidine
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary amine
Ketone
Tertiary aliphatic amine
Azacycle
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxygen 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	5.57	ALOGPS
logS	-5.3	ALOGPS

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

102149909

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0174724 ((1s,2r,4r,12s,18r)-14,14,18-trimethyl-5-[(1r,12r,15s,17s)-1,14,14-trimethyl-19-oxo-9,13-diazapentacyclo[13.2.2.0²,¹⁰.0³,⁸.0¹²,¹⁷]nonadeca-2(10),3,5,7-tetraen-7-yl]-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-16-one)

3D MOL for NP0174724 ((1s,2r,4r,12s,18r)-14,14,18-trimethyl-5-[(1r,12r,15s,17s)-1,14,14-trimethyl-19-oxo-9,13-diazapentacyclo[13.2.2.0²,¹⁰.0³,⁸.0¹²,¹⁷]nonadeca-2(10),3,5,7-tetraen-7-yl]-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-16-one)

3D SDF for NP0174724 ((1s,2r,4r,12s,18r)-14,14,18-trimethyl-5-[(1r,12r,15s,17s)-1,14,14-trimethyl-19-oxo-9,13-diazapentacyclo[13.2.2.0²,¹⁰.0³,⁸.0¹²,¹⁷]nonadeca-2(10),3,5,7-tetraen-7-yl]-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-16-one)

3D-SDF for NP0174724 ((1s,2r,4r,12s,18r)-14,14,18-trimethyl-5-[(1r,12r,15s,17s)-1,14,14-trimethyl-19-oxo-9,13-diazapentacyclo[13.2.2.0²,¹⁰.0³,⁸.0¹²,¹⁷]nonadeca-2(10),3,5,7-tetraen-7-yl]-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-16-one)

PDB for NP0174724 ((1s,2r,4r,12s,18r)-14,14,18-trimethyl-5-[(1r,12r,15s,17s)-1,14,14-trimethyl-19-oxo-9,13-diazapentacyclo[13.2.2.0²,¹⁰.0³,⁸.0¹²,¹⁷]nonadeca-2(10),3,5,7-tetraen-7-yl]-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-16-one)

3D PDB for NP0174724 ((1s,2r,4r,12s,18r)-14,14,18-trimethyl-5-[(1r,12r,15s,17s)-1,14,14-trimethyl-19-oxo-9,13-diazapentacyclo[13.2.2.0²,¹⁰.0³,⁸.0¹²,¹⁷]nonadeca-2(10),3,5,7-tetraen-7-yl]-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-16-one)

SMILES for NP0174724 ((1s,2r,4r,12s,18r)-14,14,18-trimethyl-5-[(1r,12r,15s,17s)-1,14,14-trimethyl-19-oxo-9,13-diazapentacyclo[13.2.2.0²,¹⁰.0³,⁸.0¹²,¹⁷]nonadeca-2(10),3,5,7-tetraen-7-yl]-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-16-one)

INCHI for NP0174724 ((1s,2r,4r,12s,18r)-14,14,18-trimethyl-5-[(1r,12r,15s,17s)-1,14,14-trimethyl-19-oxo-9,13-diazapentacyclo[13.2.2.0²,¹⁰.0³,⁸.0¹²,¹⁷]nonadeca-2(10),3,5,7-tetraen-7-yl]-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-16-one)

Structure for NP0174724 ((1s,2r,4r,12s,18r)-14,14,18-trimethyl-5-[(1r,12r,15s,17s)-1,14,14-trimethyl-19-oxo-9,13-diazapentacyclo[13.2.2.0²,¹⁰.0³,⁸.0¹²,¹⁷]nonadeca-2(10),3,5,7-tetraen-7-yl]-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-16-one)