NP-MRD: Showing NP-Card for Bocconarborine A (NP0069041)

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Record Information

Version

2.0

Created at

2022-04-28 14:18:17 UTC

Updated at

2022-04-28 14:18:17 UTC

NP-MRD ID

NP0069041

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bocconarborine A

Description

1-[(20R)-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]Henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl]-3-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]Tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety. Bocconarborine A is found in Bocconia arborea. Based on a literature review very few articles have been published on 1-[(20R)-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]Henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl]-3-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]Tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216182D          

 55 65  0  0  1  0            999 V2000
    5.3654    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3755    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514    1.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    3.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    3.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5941    1.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    0.9722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9082    1.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031    0.4107    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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  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
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  7 14  1  0  0  0  0
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M  END

     RDKit          3D

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 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 38  1  0
 38 39  1  0
 39 40  1  0
 32 33  1  0
 33 34  2  0
 26 18  1  0
 18 17  2  0
 17 22  1  0
 22 21  2  0
 21 25  1  0
 25 24  1  0
 24 23  1  0
 21 20  1  0
 20 19  2  0
  4  3  1  0
 43 44  1  0
 17 16  1  0
 23 22  1  0
 11  7  1  0
 34 35  1  0
 19 18  1  0
 52 47  1  0
 34 29  1  0
 50 49  1  0
 40 31  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
  5 60  1  0
  4 59  1  0
 45 86  1  0
 46 87  1  0
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 54 90  1  0
 54 91  1  0
 51 89  1  0
 42 83  1  0
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 42 85  1  0
 11 64  1  1
 12 65  1  0
 12 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  6
 37 78  1  0
 37 79  1  0
 37 80  1  0
 27 74  1  0
 28 75  1  0
 30 76  1  0
 39 81  1  0
 39 82  1  0
 33 77  1  0
 24 72  1  0
 24 73  1  0
 20 71  1  0
 19 70  1  0
M  END


  Mrv1652304282216182D          

 55 65  0  0  1  0            999 V2000
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    5.6896    2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0514    1.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    3.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    3.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183    2.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0891    0.9722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9082    1.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9156   -3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8779   -2.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -1.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -2.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499   -1.7666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819   -0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827   -1.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -4.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -4.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -2.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    2.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    2.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    1.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    0.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    2.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    0.8240    0.0000 O   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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 37  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 12 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 11 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 46 52  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  1 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C2=C(C=C1)C1=CC=C3C=C4OCOC4=CC3=C1N(C)[C@@H]2CC(=O)C[C@@H]1N(C)C2=C(C=CC3=CC4=C(OCO4)C=C23)C2=C1C1=C(OCO1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C44H36N2O9/c1-45-31(39-25(9-11-33(48-3)43(39)49-4)27-7-5-22-13-35-37(53-19-51-35)17-29(22)41(27)45)15-24(47)16-32-40-26(10-12-34-44(40)55-21-50-34)28-8-6-23-14-36-38(54-20-52-36)18-30(23)42(28)46(32)2/h5-14,17-18,31-32H,15-16,19-21H2,1-4H3/t31-,32+/m1/s1

> <INCHI_KEY>
XSNHIPJMZDFULW-ZWXJPIIXSA-N

> <FORMULA>
C44H36N2O9

> <MOLECULAR_WEIGHT>
736.777

> <EXACT_MASS>
736.242080747

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
78.29847669458242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(20R)-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1,3,8,10,12,14(19),15,17-octaen-20-yl]-3-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
7.595293527333332

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.89375787056038

> <JCHEM_PKA_STRONGEST_BASIC>
2.1733498494515984

> <JCHEM_POLAR_SURFACE_AREA>
97.39000000000003

> <JCHEM_REFRACTIVITY>
203.29809999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(20R)-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1,3,8,10,12,14(19),15,17-octaen-20-yl]-3-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one

> <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      10.015   2.551   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.621   3.967   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.697   5.199   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.168   5.015   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.563   3.599   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.487   2.367   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.034   3.415   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.110   4.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.715   6.063   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.244   6.247   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.581   4.463   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.976   3.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.900   1.815   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.429   1.999   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.353   0.767   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.295   0.399   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.219  -0.834   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.748  -0.649   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.614  -2.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.537  -3.482   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.932  -4.898   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.856  -6.130   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.385  -5.946   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.309  -7.178   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.838  -6.994   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.443  -5.578   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.972  -5.394   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.577  -3.977   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.653  -2.745   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.124  -2.929   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.519  -4.346   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.990  -4.530   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       6.066  -3.298   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       6.671  -1.881   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.540  -1.486   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.011  -1.940   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.034  -3.479   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.251  -7.546   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.722  -7.730   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.798  -6.498   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.403  -5.082   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.480  -3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.085  -2.434   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.269  -6.682   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.654  -5.450   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.447   2.863   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.523   4.095   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.128   5.511   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.657   5.695   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.934   3.597   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.911   2.057   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.561   1.603   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.154   3.829   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.497   2.328   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      11.175   1.538   0.000  0.00  0.00           O+0
CONECT    1    2    6   55                                                  
CONECT    2    1    3   53                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   49                                                  
CONECT   12   11   13   46                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    7   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   23   33                                                  
CONECT   33   32   20   34                                                  
CONECT   34   33                                                            
CONECT   35   29   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   28                                                       
CONECT   38   22   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   21   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   40   45                                                       
CONECT   45   44                                                            
CONECT   46   12   47   52                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48   11                                                       
CONECT   50   47   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   46                                                       
CONECT   53    2   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54    1                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₃₆N₂O₉

Average Mass

736.7770 Da

Monoisotopic Mass

736.24208 Da

IUPAC Name

1-[(20R)-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1,3,8,10,12,14(19),15,17-octaen-20-yl]-3-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C(C=C1)C1=CC=C3C=C4OCOC4=CC3=C1N(C)[C@@H]2CC(=O)C[C@@H]1N(C)C2=C(C=CC3=CC4=C(OCO4)C=C23)C2=C1C1=C(OCO1)C=C2

InChI Identifier

InChI=1S/C44H36N2O9/c1-45-31(39-25(9-11-33(48-3)43(39)49-4)27-7-5-22-13-35-37(53-19-51-35)17-29(22)41(27)45)15-24(47)16-32-40-26(10-12-34-44(40)55-21-50-34)28-8-6-23-14-36-38(54-20-52-36)18-30(23)42(28)46(32)2/h5-14,17-18,31-32H,15-16,19-21H2,1-4H3/t31-,32+/m1/s1

InChI Key

XSNHIPJMZDFULW-ZWXJPIIXSA-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
Bocconia arborea	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Benzophenanthridine alkaloids

Sub Class

Dihydrobenzophenanthridine alkaloids

Direct Parent

Dihydrobenzophenanthridine alkaloids

Alternative Parents

Substituents

Dihydrobenzophenanthridine alkaloid skeleton
Phenanthridine
Benzoquinoline
Quinoline
Naphthalene
Benzodioxole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Anisole
Aralkylamine
Alkyl aryl ether
Benzenoid
Beta-aminoketone
Tertiary amine
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	5.39	ALOGPS
logP	7.6	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	17.89	ChemAxon
pKa (Strongest Basic)	2.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.39 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	203.3 m³·mol⁻¹	ChemAxon
Polarizability	78.3 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	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

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

163106626

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bocconarborine A (NP0069041)

MOL for NP0069041 (Bocconarborine A)

3D MOL for NP0069041 (Bocconarborine A)

3D SDF for NP0069041 (Bocconarborine A)

3D-SDF for NP0069041 (Bocconarborine A)

PDB for NP0069041 (Bocconarborine A)

3D PDB for NP0069041 (Bocconarborine A)

SMILES for NP0069041 (Bocconarborine A)

INCHI for NP0069041 (Bocconarborine A)

Structure for NP0069041 (Bocconarborine A)

3D Structure for NP0069041 (Bocconarborine A)