NP-MRD: Showing NP-Card for (12s)-13-[(12s)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene-13-carbonyl]-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene (NP0221525)

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Record Information

Version

2.0

Created at

2022-09-05 23:07:41 UTC

Updated at

2022-09-05 23:07:41 UTC

NP-MRD ID

NP0221525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(12s)-13-[(12s)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene-13-carbonyl]-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene

Description

Ovigeridimerine belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. (12s)-13-[(12s)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene-13-carbonyl]-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene is found in Hernandia nymphaeifolia. (12s)-13-[(12s)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene-13-carbonyl]-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene was first documented in 2022 (PMID: 34951439). Based on a literature review very few articles have been published on Ovigeridimerine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062201072D          

 48 59  0  0  1  0            999 V2000
   -0.6574    2.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2689    2.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 48  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062201072D          

 48 59  0  0  1  0            999 V2000
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   -3.6309    2.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756    1.5530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3260    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692   -0.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295   -1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -1.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    0.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0782    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8179    2.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    1.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582    1.0218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3980    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153    1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -0.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    0.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980   -1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061   -1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   -2.0545    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  1  0  0  0
 12 13  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
  2 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  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 26  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 33 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 32 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C(N1CCC2=CC3=C(OCO3)C3=C2[C@@H]1CC1=CC=C2OCOC2=C31)N1CCC2=CC3=C(OCO3)C3=C2[C@@H]1CC1=CC=C2OCOC2=C31

> <INCHI_IDENTIFIER>
InChI=1S/C37H28N2O9/c40-37(38-7-5-19-11-25-35(47-15-43-25)31-27(19)21(38)9-17-1-3-23-33(29(17)31)45-13-41-23)39-8-6-20-12-26-36(48-16-44-26)32-28(20)22(39)10-18-2-4-24-34(30(18)32)46-14-42-24/h1-4,11-12,21-22H,5-10,13-16H2/t21-,22-/m0/s1

> <INCHI_KEY>
FCYWULYNWRQKAY-VXKWHMMOSA-N

> <FORMULA>
C37H28N2O9

> <MOLECULAR_WEIGHT>
644.636

> <EXACT_MASS>
644.17948049

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
67.76290730378993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12S)-13-[(12S)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0^{2,10}.0^{3,7}.0^{16,23}.0^{18,22}]tricosa-1(23),2,7,9,16,18(22)-hexaene-13-carbonyl]-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0^{2,10}.0^{3,7}.0^{16,23}.0^{18,22}]tricosa-1(23),2,7,9,16,18(22)-hexaene

> <JCHEM_LOGP>
5.046289395666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.276682871048628

> <JCHEM_POLAR_SURFACE_AREA>
97.39000000000001

> <JCHEM_REFRACTIVITY>
167.87339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(12S)-13-[(12S)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0^{2,10}.0^{3,7}.0^{16,23}.0^{18,22}]tricosa-1(23),2,7,9,16,18(22)-hexaene-13-carbonyl]-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0^{2,10}.0^{3,7}.0^{16,23}.0^{18,22}]tricosa-1(23),2,7,9,16,18(22)-hexaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      -1.227   4.843   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.265   3.706   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.769   4.036   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.235   5.504   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.739   5.835   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.778   4.697   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.282   5.028   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.320   3.890   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.854   2.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.350   2.092   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.312   3.229   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.808   2.899   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.342   1.431   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.380   0.294   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.914  -1.174   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.953  -2.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.457  -1.981   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.923  -0.513   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.884   0.624   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.463  -0.503   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.948  -1.964   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.709  -2.878   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -10.106   1.526   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -11.346   2.440   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -10.860   3.901   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -1.800   2.238   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.838   1.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.372  -0.367   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.868  -0.698   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.402  -2.166   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.102  -2.496   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.140  -1.359   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.675   0.109   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.170   0.440   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.295   1.907   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.743   3.045   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.247   2.714   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.285   3.852   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.789   3.521   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.255   2.053   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.217   0.916   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.713   1.246   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.978  -0.423   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.486  -0.113   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.658   1.417   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.543  -1.995   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.371  -3.525   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.863  -3.835   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11    3   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14   10                                                  
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23    9   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    8                                                       
CONECT   26    2   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   48                                                  
CONECT   32   31   33   46                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   26   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37   33                                                  
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   32   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   31                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₂₈N₂O₉

Average Mass

644.6360 Da

Monoisotopic Mass

644.17948 Da

IUPAC Name

(12S)-13-[(12S)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0^{2,10}.0^{3,7}.0^{16,23}.0^{18,22}]tricosa-1(23),2,7,9,16,18(22)-hexaene-13-carbonyl]-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0^{2,10}.0^{3,7}.0^{16,23}.0^{18,22}]tricosa-1(23),2,7,9,16,18(22)-hexaene

Traditional Name

CAS Registry Number

Not Available

SMILES

O=C(N1CCC2=CC3=C(OCO3)C3=C2[C@@H]1CC1=CC=C2OCOC2=C31)N1CCC2=CC3=C(OCO3)C3=C2[C@@H]1CC1=CC=C2OCOC2=C31

InChI Identifier

InChI=1S/C37H28N2O9/c40-37(38-7-5-19-11-25-35(47-15-43-25)31-27(19)21(38)9-17-1-3-23-33(29(17)31)45-13-41-23)39-8-6-20-12-26-36(48-16-44-26)32-28(20)22(39)10-18-2-4-24-34(30(18)32)46-14-42-24/h1-4,11-12,21-22H,5-10,13-16H2/t21-,22-/m0/s1

InChI Key

FCYWULYNWRQKAY-VXKWHMMOSA-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
Hernandia nymphaeifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzoquinoline
Phenanthrene
Quinoline-1-carboxamide
Naphthalene
Quinoline
Tetrahydroisoquinoline
Benzodioxole
Benzenoid
Urea
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.05	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.39 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	167.87 m³·mol⁻¹	ChemAxon
Polarizability	67.76 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	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

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

101995346

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lv J, Li ZH, Deng AJ, Qin HL: A unified total synthesis of benzo[d][1,3]dioxole-type benzylisoquinoline alkaloids of aporphines, coptisines, and dibenzopyrrocolines. Org Biomol Chem. 2022 Jan 19;20(3):658-666. doi: 10.1039/d1ob02258j. [PubMed:34951439 ]
LOTUS database [Link]

MOL for NP0221525 ((12s)-13-[(12s)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene-13-carbonyl]-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene)

3D MOL for NP0221525 ((12s)-13-[(12s)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene-13-carbonyl]-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene)

3D SDF for NP0221525 ((12s)-13-[(12s)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene-13-carbonyl]-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene)

3D-SDF for NP0221525 ((12s)-13-[(12s)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene-13-carbonyl]-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene)

PDB for NP0221525 ((12s)-13-[(12s)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene-13-carbonyl]-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene)

3D PDB for NP0221525 ((12s)-13-[(12s)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene-13-carbonyl]-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene)

SMILES for NP0221525 ((12s)-13-[(12s)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene-13-carbonyl]-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene)

INCHI for NP0221525 ((12s)-13-[(12s)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene-13-carbonyl]-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0³,⁷.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,7,9,16,18(22)-hexaene)