NP-MRD: Showing NP-Card for 5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione (NP0164988)

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Record Information

Version

2.0

Created at

2022-09-02 23:59:10 UTC

Updated at

2022-09-02 23:59:10 UTC

NP-MRD ID

NP0164988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione

Description

5-Ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]Nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. 5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione is found in Aspergillus oryzae. Based on a literature review very few articles have been published on 5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]Nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201592D          

 29 33  0  0  0  0            999 V2000
    6.4628    0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -1.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037   -1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -1.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -1.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   -1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    2.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    1.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    1.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  5  7  1  0  0  0  0
  7  8  1  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 52 56  0  0  0  0  0  0  0  0999 V2000
   -6.1535    2.2224    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905    1.5485    0.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580    1.7641    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    3.0239    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    0.8087    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    0.8811    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    1.9704    1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -0.2822    0.3125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1464   -0.1705   -0.8134 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1139    0.4888   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    1.8558   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    2.5719   -1.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    2.4844   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    3.7172   -0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    1.8244    0.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797    2.5006    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    0.5024    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824   -0.1960    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206   -1.5481    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -2.2169    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -1.5602    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -0.2089    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712   -2.3278   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -1.6662   -1.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4011   -2.1750   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -3.3737   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064   -2.4757   -2.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -1.0746   -0.4041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -0.4204   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032   -0.8516   -0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    3.7344    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    2.8114    2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7470    3.5407    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    2.8980    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.9147    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    0.3276   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    3.5579   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567    2.0082    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    2.5888    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272    3.5306    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    0.3143    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -2.0990    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -3.2768    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -2.5869    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -3.2872   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -1.8134   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -3.8664   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -3.1571    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -4.1664   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -2.9799   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.5861   -3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -3.1949   -2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 13  1  0
 13 14  2  0
 13 11  1  0
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  6  5  2  0
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 29 28  1  0
 22 10  1  0
  8  9  1  0
 20 21  2  0
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  8 35  1  1
  7 34  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  2  1  1  0
M  END


  Mrv1652309032201592D          

 29 33  0  0  0  0            999 V2000
    6.4628    0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -1.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037   -1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -1.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -1.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   -1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    2.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    1.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    1.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  5  7  1  0  0  0  0
  7  8  1  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0164988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)C(O)=C2C3C(CC4=C2C1=CC=C4)C(C)(C)N1C3C(O)=C(C(C)=N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O4/c1-9(23)13-18(26)17-15-11(22(2,3)25(17)20(13)28)8-10-6-5-7-12-14(10)16(15)19(27)21(29)24(12)4/h5-7,11,15,17,23,26-27H,8H2,1-4H3

> <INCHI_KEY>
SREDNEAAWGFTAO-UHFFFAOYSA-N

> <FORMULA>
C22H23N3O4

> <MOLECULAR_WEIGHT>
393.443

> <EXACT_MASS>
393.168856233

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.58144899124131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0^{2,9}.0^{3,7}.0^{15,19}]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.02324165062801713

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.409347503702474

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.817141520564613

> <JCHEM_PKA_STRONGEST_BASIC>
6.253638957520282

> <JCHEM_POLAR_SURFACE_AREA>
104.92999999999998

> <JCHEM_REFRACTIVITY>
119.57329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0^{2,9}.0^{3,7}.0^{15,19}]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      12.064   0.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.794  -0.461   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      10.912  -1.996   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.405   0.204   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.050  -0.529   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.847  -2.055   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.935   0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.408   0.736   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.236  -0.262   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.514  -1.777   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.965  -2.293   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.342  -2.775   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.620  -4.290   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.891  -2.259   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.718  -3.258   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.612  -0.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.161  -0.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.117   1.286   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.055   2.285   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.506   1.768   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.785   0.254   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.679   2.767   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.129   2.251   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.484   2.984   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.613   4.254   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.656   3.982   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       7.599   1.922   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.126   1.719   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.188   2.835   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   28                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   27                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20    9   16                                                  
CONECT   22   20   23                                                       
CONECT   23   22    8   24                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24    7   28                                                  
CONECT   28   27    4   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃N₃O₄

Average Mass

393.4430 Da

Monoisotopic Mass

393.16886 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1C(=O)C(O)=C2C3C(CC4=C2C1=CC=C4)C(C)(C)N1C3C(O)=C(C(C)=N)C1=O

InChI Identifier

InChI=1S/C22H23N3O4/c1-9(23)13-18(26)17-15-11(22(2,3)25(17)20(13)28)8-10-6-5-7-12-14(10)16(15)19(27)21(29)24(12)4/h5-7,11,15,17,23,26-27H,8H2,1-4H3

InChI Key

SREDNEAAWGFTAO-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
Aspergillus oryzae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinolones and derivatives

Direct Parent

Isoquinolones and derivatives

Alternative Parents

Substituents

Isoquinolone
Dihydroquinolone
Quinoline
Dihydroquinoline
Isoindole or derivatives
Isoindoline
Pyrrolizine
Hydroxypyridine
Pyridinone
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous acid
Tertiary carboxylic acid amide
Pyrroline
Pyrrolidine
Lactam
Ketimine
Carboxamide group
Azacycle
Enol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
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

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

162814717

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione (NP0164988)

MOL for NP0164988 (5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione)

3D MOL for NP0164988 (5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione)

3D SDF for NP0164988 (5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione)

3D-SDF for NP0164988 (5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione)

PDB for NP0164988 (5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione)

3D PDB for NP0164988 (5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione)

SMILES for NP0164988 (5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione)

INCHI for NP0164988 (5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione)

Structure for NP0164988 (5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione)

3D Structure for NP0164988 (5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.0²,⁹.0³,⁷.0¹⁵,¹⁹]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione)