NP-MRD: Showing NP-Card for 12-(1h-indole-3-carbonyl)-n14,n14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine (NP0232952)

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Record Information

Version

2.0

Created at

2022-09-06 14:22:04 UTC

Updated at

2022-09-06 14:22:05 UTC

NP-MRD ID

NP0232952

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-(1h-indole-3-carbonyl)-n14,n14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine

Description

Grossularine 1 belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. 12-(1h-indole-3-carbonyl)-n14,n14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine is found in Dendrodoa grossularia. 12-(1h-indole-3-carbonyl)-n14,n14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine was first documented in 1987 (PMID: 3435899). Based on a literature review very few articles have been published on Grossularine 1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062216222D          

 30 35  0  0  0  0            999 V2000
    2.4836   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -1.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298   -1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -0.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5366    1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341    0.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0921   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   -1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710   -1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    2.5436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    0.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    1.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    1.8102    0.0000 N   0  0  0  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
  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
  7  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
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 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
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
M  END

     RDKit          3D

 48 53  0  0  0  0  0  0  0  0999 V2000
    3.0314   -3.1439    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -2.6987    0.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -3.0510   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -1.9236    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -2.3724    0.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -1.3464    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -1.4754    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -2.4868    0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -0.5021   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    0.0812   -1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    0.9089   -2.0279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516    0.9052   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412    1.5755   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6928    1.3197    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2078    0.4428    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0265   -0.2197    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492    0.0281   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -0.2025    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    1.1819    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680    2.0052    0.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    1.5955    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474    0.4977    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   -0.5631    0.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099    0.9230    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    0.2733    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.9834    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    2.3493    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    3.0456    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    2.2990    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    2.7300    0.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -4.0418    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -3.4199    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -2.3744    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -2.2449   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -4.0456   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -3.2146   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -0.1075   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    1.4958   -2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    2.2603   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6270    1.8310    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    0.2926    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373   -0.9025    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    2.1978    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    2.4266   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -0.8050    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722    0.4790    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149    2.8956    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    4.1178    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  2  0
 18 23  1  0
 23 22  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 21 19  2  0
 19 20  1  0
 23  4  1  0
 21 22  1  0
 17  9  1  0
 19 18  1  0
 17 12  1  0
 29 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 20 43  1  0
 20 44  1  0
M  END


  Mrv1652309062216222D          

 30 35  0  0  0  0            999 V2000
    2.4836   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -1.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298   -1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -0.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5366    1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341    0.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0921   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   -1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710   -1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    2.5436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    0.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    1.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    1.8102    0.0000 N   0  0  0  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
  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
  7  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
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 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
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)C1=NC(C(=O)C2=CNC3=CC=CC=C23)=C2N1C1=C3C=CC=CC3=NC1=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C23H18N6O/c1-28(2)23-27-19(22(30)14-11-25-15-9-5-3-7-12(14)15)21-17(24)18-20(29(21)23)13-8-4-6-10-16(13)26-18/h3-11,25H,24H2,1-2H3

> <INCHI_KEY>
FCNJUPUMHGDABC-UHFFFAOYSA-N

> <FORMULA>
C23H18N6O

> <MOLECULAR_WEIGHT>
394.438

> <EXACT_MASS>
394.154209224

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
44.20389240139753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-(1H-indole-3-carbonyl)-N14,N14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0^{2,7}.0^{11,15}]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine

> <JCHEM_LOGP>
2.4913633200000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.615558585301486

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.895282485422221

> <JCHEM_PKA_STRONGEST_BASIC>
4.59652576736232

> <JCHEM_POLAR_SURFACE_AREA>
92.3

> <JCHEM_REFRACTIVITY>
121.60879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
12-(1H-indole-3-carbonyl)-N14,N14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0^{2,7}.0^{11,15}]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine

> <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  C   UNK     0       4.636  -2.193   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.151  -1.915   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.149  -3.088   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.667  -0.464   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.145  -0.029   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.188   1.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.458   2.380   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.340   3.916   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.847   1.715   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.202   2.447   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      13.317   1.385   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      12.652  -0.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.239  -1.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.299  -2.647   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.772  -2.444   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.186  -1.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.125   0.200   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.737   2.027   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.867   3.297   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.383   4.748   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.389   2.862   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.346   1.323   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.797   0.807   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.869   0.888   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.204  -0.501   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.668  -0.619   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.202   0.652   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.464   2.041   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.999   2.159   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.939   3.379   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    9   12                                                  
CONECT   18    6   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   30                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22    4   18                                                  
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

View in JSmol

Synonyms

Value	Source
Grossularine-1	MeSH

Chemical Formula

C₂₃H₁₈N₆O

Average Mass

394.4380 Da

Monoisotopic Mass

394.15421 Da

IUPAC Name

12-(1H-indole-3-carbonyl)-N14,N14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0^{2,7}.0^{11,15}]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine

Traditional Name

12-(1H-indole-3-carbonyl)-N14,N14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0^{2,7}.0^{11,15}]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine

CAS Registry Number

Not Available

SMILES

CN(C)C1=NC(C(=O)C2=CNC3=CC=CC=C23)=C2N1C1=C3C=CC=CC3=NC1=C2N

InChI Identifier

InChI=1S/C23H18N6O/c1-28(2)23-27-19(22(30)14-11-25-15-9-5-3-7-12(14)15)21-17(24)18-20(29(21)23)13-8-4-6-10-16(13)26-18/h3-11,25H,24H2,1-2H3

InChI Key

FCNJUPUMHGDABC-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
Dendrodoa grossularia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
Indole
Dialkylarylamine
Aryl ketone
Imidazole-4-carbonyl group
Benzenoid
Substituted pyrrole
N-substituted imidazole
Aminoimidazole
Heteroaromatic compound
Vinylogous amide
Pyrrole
Imidazole
Azole
Ketone
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
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	2.49	ChemAxon
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	121.61 m³·mol⁻¹	ChemAxon
Polarizability	44.2 Å³	ChemAxon
Number of Rings	6	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

C00028633

Chemspider ID

129528

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146866

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Helbecque N, Moquin C, Bernier JL, Morel E, Guyot M, Henichart JP: Grossularine-1 and grossularine-2, alpha carbolines from Dendrodoa grossularia, as possible intercalative agents. Cancer Biochem Biophys. 1987 Sep;9(3):271-9. [PubMed:3435899 ]
LOTUS database [Link]

Showing NP-Card for 12-(1h-indole-3-carbonyl)-n14,n14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine (NP0232952)

MOL for NP0232952 (12-(1h-indole-3-carbonyl)-n14,n14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine)

3D MOL for NP0232952 (12-(1h-indole-3-carbonyl)-n14,n14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine)

3D SDF for NP0232952 (12-(1h-indole-3-carbonyl)-n14,n14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine)

3D-SDF for NP0232952 (12-(1h-indole-3-carbonyl)-n14,n14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine)

PDB for NP0232952 (12-(1h-indole-3-carbonyl)-n14,n14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine)

3D PDB for NP0232952 (12-(1h-indole-3-carbonyl)-n14,n14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine)

SMILES for NP0232952 (12-(1h-indole-3-carbonyl)-n14,n14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine)

INCHI for NP0232952 (12-(1h-indole-3-carbonyl)-n14,n14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine)

Structure for NP0232952 (12-(1h-indole-3-carbonyl)-n14,n14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine)

3D Structure for NP0232952 (12-(1h-indole-3-carbonyl)-n14,n14-dimethyl-8,13,15-triazatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-1,3,5,7,9,11,13-heptaene-10,14-diamine)