NP-MRD: Showing NP-Card for 5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11(18),12,14-triene-4,6,17-trione (NP0280625)

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Record Information

Version

2.0

Created at

2022-09-09 06:31:36 UTC

Updated at

2022-09-09 06:31:37 UTC

NP-MRD ID

NP0280625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11(18),12,14-triene-4,6,17-trione

Description

5-(1-Hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]Octadeca-11(18),12,14-triene-4,6,17-trione belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. 5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11(18),12,14-triene-4,6,17-trione is found in Aspergillus tamarii. 5-(1-Hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]Octadeca-11(18),12,14-triene-4,6,17-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201506572D          

 27 31  0  0  0  0            999 V2000
    1.9583    3.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    2.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002    2.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051   -0.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -0.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    0.5440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    2.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604    2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323    1.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    0.1154    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
    4.4250   -2.8693    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -1.4975   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564   -0.9923   -0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -0.7594   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -1.0801    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -1.9096    1.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -0.2356   -0.6141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1608    0.1159   -0.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9913   -0.8064    0.5626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3673   -2.1173    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -3.0480   -0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -2.2964    0.1319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -3.5487   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -1.0147    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6570   -0.5484    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329    0.8186    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    1.7002    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    1.2149    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -0.1287    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    2.1065    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.4160    0.5417 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9906    2.1217   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    2.5072   -1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    3.2765    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    1.0239   -0.5520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.6301   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    1.3531   -1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -3.5324   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -2.8878    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -3.3000    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -1.0695   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025   -0.6434   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    0.3902   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -0.8281    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002   -3.4109   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974   -4.1328    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362   -4.2163   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005   -1.2239    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392    1.2280    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    2.7528    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    2.9562    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    2.5853    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058    1.2394    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    1.6616   -2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    3.2157   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    3.0772   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    4.1572    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    3.0419    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    3.5073    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  1  0
  8 21  1  0
 21 20  1  0
 20 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 19  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25  7  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  2  2  0
  2  1  1  0
  2  3  1  0
  4 26  1  0
 26 27  2  0
 14 12  1  0
 26 25  1  0
 19  9  1  0
  7  8  1  0
 19 18  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
  9 34  1  1
  8 33  1  6
 21 43  1  1
 20 41  1  0
 20 42  1  0
 17 40  1  0
 16 39  1  0
 15 38  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
  7 32  1  6
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
M  END


  Mrv1533004201506572D          

 27 31  0  0  0  0            999 V2000
    1.9583    3.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    2.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002    2.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051   -0.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -0.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    0.5440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    2.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604    2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323    1.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    0.1154    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0280625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)C2C3C(CC4=CC=CC1=C24)C(C)(C)N1C3C(=O)C(=C(C)O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O4/c1-9(24)13-18(25)17-15-11(21(2,3)23(17)20(13)27)8-10-6-5-7-12-14(10)16(15)19(26)22(12)4/h5-7,11,15-17,24H,8H2,1-4H3

> <INCHI_KEY>
CSDOXCPMZIXYPE-UHFFFAOYSA-N

> <FORMULA>
C21H22N2O4

> <MOLECULAR_WEIGHT>
366.417

> <EXACT_MASS>
366.157957196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.433494087970416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11,13,15(18)-triene-4,6,17-trione

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.0496985726666672

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.14409786457032

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0784787554512105

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3574177717739432

> <JCHEM_POLAR_SURFACE_AREA>
77.92000000000002

> <JCHEM_REFRACTIVITY>
99.96569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11,13,15(18)-triene-4,6,17-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       3.656   6.388   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.234   4.961   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.728   4.589   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.907   5.580   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.837   3.053   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.051   2.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.838   0.581   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.411   0.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.196   0.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.368   0.759   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.377   1.938   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.902   3.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.419   3.654   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.409   2.475   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.223  -0.093   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.408  -1.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.437  -1.040   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       9.292   1.016   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.568   2.375   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.636   3.483   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.368   5.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.021   2.809   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.380   3.534   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.433   5.073   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.687   2.719   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.808   1.284   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.917   0.215   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    2   14                                                  
CONECT   14   13    5    9                                                  
CONECT   15    7   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   26                                                  
CONECT   19   18    6   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   18   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂N₂O₄

Average Mass

366.4170 Da

Monoisotopic Mass

366.15796 Da

IUPAC Name

5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11,13,15(18)-triene-4,6,17-trione

Traditional Name

5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11,13,15(18)-triene-4,6,17-trione

CAS Registry Number

Not Available

SMILES

CN1C(=O)C2C3C(CC4=CC=CC1=C24)C(C)(C)N1C3C(=O)C(=C(C)O)C1=O

InChI Identifier

InChI=1S/C21H22N2O4/c1-9(24)13-18(25)17-15-11(21(2,3)23(17)20(13)27)8-10-6-5-7-12-14(10)16(15)19(26)22(12)4/h5-7,11,15-17,24H,8H2,1-4H3

InChI Key

CSDOXCPMZIXYPE-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 tamarii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Tetralin
Indole or derivatives
Pyrrolizidinone
Pyrrolizidine
Pyrrolidone
2-pyrrolidone
3-pyrrolidone
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Vinylogous acid
Tertiary carboxylic acid amide
Lactam
Ketone
Carboxamide group
Enol
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
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
logP	1.16	ALOGPS
logP	1.05	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	5.08	ChemAxon
pKa (Strongest Basic)	-0.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	99.97 m³·mol⁻¹	ChemAxon
Polarizability	37.43 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11(18),12,14-triene-4,6,17-trione (NP0280625)

MOL for NP0280625 (5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11(18),12,14-triene-4,6,17-trione)

3D MOL for NP0280625 (5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11(18),12,14-triene-4,6,17-trione)

3D SDF for NP0280625 (5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11(18),12,14-triene-4,6,17-trione)

3D-SDF for NP0280625 (5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11(18),12,14-triene-4,6,17-trione)

PDB for NP0280625 (5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11(18),12,14-triene-4,6,17-trione)

3D PDB for NP0280625 (5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11(18),12,14-triene-4,6,17-trione)

SMILES for NP0280625 (5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11(18),12,14-triene-4,6,17-trione)

INCHI for NP0280625 (5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11(18),12,14-triene-4,6,17-trione)

Structure for NP0280625 (5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11(18),12,14-triene-4,6,17-trione)

3D Structure for NP0280625 (5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-11(18),12,14-triene-4,6,17-trione)