NP-MRD: Showing NP-Card for 11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid (NP0321427)

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Record Information

Version

2.0

Created at

2022-09-11 23:37:47 UTC

Updated at

2022-09-11 23:37:47 UTC

NP-MRD ID

NP0321427

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid

Description

11,22-Diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. 11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid is found in Caulerpa racemosa. Based on a literature review very few articles have been published on 11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201372D          

 28 32  0  0  0  0            999 V2000
    5.8504    2.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    1.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4238    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465    0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292    0.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8248   -0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5448   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7327   -1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2007   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3761   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782   -1.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946   -2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -2.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592   -2.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631   -1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -1.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089   -0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    0.5005    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
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  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
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  4  1  4  0  0  0
M  END

     RDKit          3D

 42 46  0  0  0  0  0  0  0  0999 V2000
    0.0293   -3.9014    0.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   -3.0022    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -3.5164    0.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -1.6637    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -0.7892    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -1.1654    0.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -0.1117    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620   -0.0345    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    1.1572    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    2.2852   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    2.2030   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    1.0087    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    0.5918    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    1.5137   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    1.6437   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    2.9903   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    3.4368   -0.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    3.9265   -0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    0.7725   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988    1.1674   -0.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    0.0960   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871    0.0331   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8063   -1.1773   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0831   -2.2876    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193   -2.2397    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -1.0140   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.6012   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -1.4976    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -4.4034    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -2.1116    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -0.9149    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192    1.2252    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060    3.2195   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    3.0870   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.4581   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    4.7324   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    2.1207   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135    0.8852   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908   -1.2852   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -3.2469    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734   -3.1321    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -2.4580    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 16 17  2  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  4  1  0
 13  5  1  0
 27 19  1  0
 12  7  1  0
 26 21  1  0
  3 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 28 42  1  0
M  END


  Mrv1652309122201372D          

 28 32  0  0  0  0            999 V2000
    5.8504    2.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    1.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4238    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465    0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292    0.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8248   -0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5448   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7327   -1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2007   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3761   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782   -1.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946   -2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -2.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592   -2.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631   -1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -1.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089   -0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    0.5005    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
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  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
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  4  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0321427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=C2NC3=CC=CC=C3C2=CC(C(O)=O)=C2NC3=CC=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H14N2O4/c25-21(26)15-9-13-11-5-1-3-7-17(11)23-19(13)16(22(27)28)10-14-12-6-2-4-8-18(12)24-20(14)15/h1-10,23-24H,(H,25,26)(H,27,28)

> <INCHI_KEY>
JYSFAFDJULVEED-UHFFFAOYSA-N

> <FORMULA>
C22H14N2O4

> <MOLECULAR_WEIGHT>
370.364

> <EXACT_MASS>
370.095356939

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
38.67675077474212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11,22-diazapentacyclo[13.7.0.0^{4,12}.0^{5,10}.0^{16,21}]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid

> <JCHEM_LOGP>
2.134852622

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.4787002260768665

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8093942074721405

> <JCHEM_PKA_STRONGEST_BASIC>
-2.524442194766756

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
109.67640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
11,22-diazapentacyclo[13.7.0.0^{4,12}.0^{5,10}.0^{16,21}]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0      10.921   3.806   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.161   2.894   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.572   3.512   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.991   1.363   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.340   0.620   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.614   1.485   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.831   0.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.346   0.812   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.340  -0.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.817  -1.814   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.301  -2.085   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.308  -0.909   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.769  -0.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.026  -2.208   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.547  -2.637   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.377  -4.167   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.966  -4.785   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.617  -5.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.198  -1.894   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.923  -2.759   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.707  -1.814   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.191  -2.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.198  -0.909   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.721   0.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.237   0.812   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.230  -0.365   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.769  -0.415   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.512   0.934   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   28                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   19   28                                                  
CONECT   28   27    4                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Value	Source
11,22-Diazapentacyclo[13.7.0.0,.0,.0,]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylate	Generator

Chemical Formula

C₂₂H₁₄N₂O₄

Average Mass

370.3640 Da

Monoisotopic Mass

370.09536 Da

IUPAC Name

11,22-diazapentacyclo[13.7.0.0^{4,12}.0^{5,10}.0^{16,21}]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid

Traditional Name

11,22-diazapentacyclo[13.7.0.0^{4,12}.0^{5,10}.0^{16,21}]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C2NC3=CC=CC=C3C2=CC(C(O)=O)=C2NC3=CC=CC=C3C2=C1

InChI Identifier

InChI=1S/C22H14N2O4/c25-21(26)15-9-13-11-5-1-3-7-17(11)23-19(13)16(22(27)28)10-14-12-6-2-4-8-18(12)24-20(14)15/h1-10,23-24H,(H,25,26)(H,27,28)

InChI Key

JYSFAFDJULVEED-UHFFFAOYSA-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
Caulerpa racemosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Dicarboxylic acid or derivatives
Benzenoid
Heteroaromatic compound
Vinylogous amide
Pyrrole
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen 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	2.13	ChemAxon
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	109.68 m³·mol⁻¹	ChemAxon
Polarizability	38.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

73198810

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid (NP0321427)

MOL for NP0321427 (11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid)

3D MOL for NP0321427 (11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid)

3D SDF for NP0321427 (11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid)

3D-SDF for NP0321427 (11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid)

PDB for NP0321427 (11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid)

3D PDB for NP0321427 (11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid)

SMILES for NP0321427 (11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid)

INCHI for NP0321427 (11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid)

Structure for NP0321427 (11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid)

3D Structure for NP0321427 (11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylic acid)