NP-MRD: Showing NP-Card for 9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one (NP0307435)

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Record Information

Version

2.0

Created at

2022-09-11 00:33:00 UTC

Updated at

2022-09-11 00:33:00 UTC

NP-MRD ID

NP0307435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one

Description

9-{14,16-Dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]Hexadeca-10(15),11,13-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]Docosa-2,6,8,10-tetraen-18-one belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.G. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine. 9-{14,16-Dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]Hexadeca-10(15),11,13-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]Docosa-2,6,8,10-tetraen-18-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251510282D          

 47 56  0  0  0  0            999 V2000
    8.9262    3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122    2.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167    2.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    1.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    0.9543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    1.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    3.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    3.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9204    2.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5734    3.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 44 45  1  0  0  0  0
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 12 47  1  0  0  0  0
M  END

     RDKit          3D

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 34 75  1  0
 33 74  1  0
 32 73  1  1
 31 70  1  0
 31 71  1  0
 31 72  1  0
M  END


  Mrv1533004251510282D          

 47 56  0  0  0  0            999 V2000
    8.9262    3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122    2.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167    2.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    1.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    0.9543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    1.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    3.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    3.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    3.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    1.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341    3.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    4.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    3.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844    4.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761    6.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    6.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    6.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915    6.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512    5.3613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    4.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6097    4.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    5.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331    4.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425    3.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    4.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622    4.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    5.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    2.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    2.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    3.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    2.1040    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 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
 23 40  1  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 23 41  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 19 43  1  0  0  0  0
 12 43  1  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 12 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C2=C(C=C1C13CCN(C)C4CCC(=O)N(C5=C(O)C=CC=C15)C34O)C13CCN4CCCC5(CC(=O)OC145)C=CC3N2C

> <INCHI_IDENTIFIER>
InChI=1S/C36H40N4O7/c1-37-16-13-33(20-6-4-7-23(41)28(20)40-26(42)9-8-25(37)35(33,40)45)22-18-21-29(30(44)31(22)46-3)38(2)24-10-12-32-11-5-15-39-17-14-34(21,24)36(32,39)47-27(43)19-32/h4,6-7,10,12,18,24-25,41,44-45H,5,8-9,11,13-17,19H2,1-3H3

> <INCHI_KEY>
QSQOMVAEIKPRDK-UHFFFAOYSA-N

> <FORMULA>
C36H40N4O7

> <MOLECULAR_WEIGHT>
640.737

> <EXACT_MASS>
640.289699644

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.82901875054851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.5684976616326005

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.485096456483856

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.54748704008342

> <JCHEM_PKA_STRONGEST_BASIC>
7.592325743842222

> <JCHEM_POLAR_SURFACE_AREA>
126.25000000000003

> <JCHEM_REFRACTIVITY>
184.02450000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      16.662   5.716   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.143   5.465   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.658   5.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.269   3.566   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.365   2.485   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.784   3.158   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      11.094   1.781   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.802   0.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.571   2.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.381   1.035   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.940   1.578   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.689   3.097   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.140   3.450   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.997   5.159   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.187   6.136   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.844   5.972   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.435   6.021   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.282   4.735   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.321   3.532   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.688   4.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.077   5.730   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.562   6.138   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.471   7.676   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.389   6.580   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.899   6.968   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.491   8.453   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       8.001   8.842   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.573   9.549   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.595  11.388   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.881  12.235   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.258  11.545   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.544  12.392   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      13.349  10.008   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      14.552   9.046   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.071   9.297   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.614  10.739   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.048   8.107   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.506   6.666   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.987   6.415   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.010   7.605   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.063   9.161   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.812  10.680   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.879   4.074   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.318   5.508   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.781   5.418   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.804   6.608   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.392   3.928   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   20                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   43   47                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    9   20   43                                             
CONECT   20   19    6   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21    3   23                                                  
CONECT   23   22   24   40   41                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   23   34                                                  
CONECT   41   33   23   28   42                                             
CONECT   42   41                                                            
CONECT   43   19   12   16   44                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   12                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀N₄O₇

Average Mass

640.7370 Da

Monoisotopic Mass

640.28970 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(C=C1C13CCN(C)C4CCC(=O)N(C5=C(O)C=CC=C15)C34O)C13CCN4CCCC5(CC(=O)OC145)C=CC3N2C

InChI Identifier

InChI=1S/C36H40N4O7/c1-37-16-13-33(20-6-4-7-23(41)28(20)40-26(42)9-8-25(37)35(33,40)45)22-18-21-29(30(44)31(22)46-3)38(2)24-10-12-32-11-5-15-39-17-14-34(21,24)36(32,39)47-27(43)19-32/h4,6-7,10,12,18,24-25,41,44-45H,5,8-9,11,13-17,19H2,1-3H3

InChI Key

QSQOMVAEIKPRDK-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.G. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Indolonaphthyridine alkaloids

Sub Class

Not Available

Direct Parent

Indolonaphthyridine alkaloids

Alternative Parents

Substituents

Indolo[3,2-1de][1,5]naphthyridine
Pyridoindole
Beta-carboline
Carbazole
Phenylpiperidine
Diazanaphthalene
Naphthyridine
Indolizidine
Indole or derivatives
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Anisole
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Piperidinone
Alkyl aryl ether
Delta-lactam
Gamma butyrolactone
Benzenoid
Piperidine
N-alkylpyrrolidine
Tertiary carboxylic acid amide
Tetrahydrofuran
Pyrrolidine
Tertiary aliphatic amine
Amino acid or derivatives
Tertiary amine
Carboxamide group
Carboxylic acid ester
Lactone
Lactam
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Alkanolamine
Oxacycle
Azacycle
Amine
Carbonyl group
Organic oxide
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organic oxygen compound
Organopnictogen 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	2.61	ALOGPS
logP	2.57	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.55	ChemAxon
pKa (Strongest Basic)	7.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.25 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	184.02 m³·mol⁻¹	ChemAxon
Polarizability	65.83 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	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

14845644

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one (NP0307435)

MOL for NP0307435 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

3D MOL for NP0307435 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

3D SDF for NP0307435 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

3D-SDF for NP0307435 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

PDB for NP0307435 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

3D PDB for NP0307435 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

SMILES for NP0307435 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

INCHI for NP0307435 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

Structure for NP0307435 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

3D Structure for NP0307435 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)