NP-MRD: Showing NP-Card for methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8,10,12(15)-pentaen-4-yl}propanoate (NP0269162)

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Record Information

Version

2.0

Created at

2022-09-08 14:31:45 UTC

Updated at

2022-09-08 14:31:45 UTC

NP-MRD ID

NP0269162

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8,10,12(15)-pentaen-4-yl}propanoate

Description

Speradine E belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8,10,12(15)-pentaen-4-yl}propanoate is found in Aspergillus oryzae. Based on a literature review very few articles have been published on Speradine E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082216312D          

 27 30  0  0  0  0            999 V2000
    6.8271   -2.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -2.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316   -1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835   -0.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -0.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -0.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -2.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -2.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -2.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    0.3940    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
    7.2926    1.7564    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942    1.8867    0.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    0.7711   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -0.3305   -0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    0.9154    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -0.3643   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -1.3755   -0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.4748   -0.0860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    0.6273    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288    1.8152    0.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    0.1271    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -1.2180   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -1.9103   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -1.2639    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993   -1.9016   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455   -1.1727    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833    0.1887    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    0.8228    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    0.0770    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.8027    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845    2.1510    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    3.1000    0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    2.1438    0.8308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377    3.2654    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -1.6602   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -2.1522   -1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -2.7563    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057    0.6878   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6869    2.3942   -0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213    2.0543    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.2781    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    1.7026   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -2.9536   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283   -2.9679   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4109   -1.6502    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702    0.7763    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077    3.7839    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    3.9578    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940    2.9125    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -1.5017   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -3.1981   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -2.0861   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903   -2.3133    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -3.2132    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -3.5336    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 23  1  0
 23 24  1  0
 23 21  1  0
 21 22  2  0
 21 20  1  0
 20 19  2  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 25  8  1  0
 20 11  1  0
 19 14  1  0
 19 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 24 37  1  0
 24 38  1  0
 24 39  1  0
 26 40  1  0
 26 41  1  0
 26 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END


  Mrv1652309082216312D          

 27 30  0  0  0  0            999 V2000
    6.8271   -2.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -2.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316   -1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835   -0.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -0.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -0.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -2.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -2.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -2.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    0.3940    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269162

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(=O)N1C(=O)C2=C(C=C3C=CC=C4N(C)C(=O)C2=C34)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N2O5/c1-20(2)11-8-10-6-5-7-12-15(10)17(18(25)21(12)3)16(11)19(26)22(20)13(23)9-14(24)27-4/h5-8H,9H2,1-4H3

> <INCHI_KEY>
IJQOCPUOONIEFG-UHFFFAOYSA-N

> <FORMULA>
C20H18N2O5

> <MOLECULAR_WEIGHT>
366.373

> <EXACT_MASS>
366.121571688

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.66698572394681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadeca-1(15),2(6),7,9,11-pentaen-4-yl}propanoate

> <JCHEM_LOGP>
1.4948537929999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.628989384965513

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8266574740365917

> <JCHEM_POLAR_SURFACE_AREA>
83.99000000000001

> <JCHEM_REFRACTIVITY>
97.36539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadeca-1(15),2(6),7,9,11-pentaen-4-yl}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      12.744  -4.545   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.206  -4.459   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.512  -3.084   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.356  -1.795   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.975  -2.997   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.281  -1.623   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.124  -0.334   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       6.743  -1.536   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.770  -2.730   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.163  -4.219   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.334  -2.172   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.420  -0.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.132   0.209   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.757  -0.485   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000   0.056   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.201  -0.908   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.965  -2.430   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.470  -2.987   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.671  -2.023   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.959  -2.866   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.555  -4.352   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.520  -5.553   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       1.017  -4.427   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       0.173  -5.716   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.909  -0.242   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.690   1.283   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.099   0.735   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   25                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   11   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   18   24                                                  
CONECT   24   23                                                            
CONECT   25   12    8   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈N₂O₅

Average Mass

366.3730 Da

Monoisotopic Mass

366.12157 Da

IUPAC Name

methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadeca-1(15),2(6),7,9,11-pentaen-4-yl}propanoate

Traditional Name

methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadeca-1(15),2(6),7,9,11-pentaen-4-yl}propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(=O)N1C(=O)C2=C(C=C3C=CC=C4N(C)C(=O)C2=C34)C1(C)C

InChI Identifier

InChI=1S/C20H18N2O5/c1-20(2)11-8-10-6-5-7-12-15(10)17(18(25)21(12)3)16(11)19(26)22(20)13(23)9-14(24)27-4/h5-8H,9H2,1-4H3

InChI Key

IJQOCPUOONIEFG-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 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
Naphthalene
Indole or derivatives
Carboxylic acid imide, n-substituted
1,3-dicarbonyl compound
Benzenoid
Methyl ester
Carboxylic acid imide
Tertiary carboxylic acid amide
Dicarboximide
Carboxamide group
Carboxylic acid ester
Lactam
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Organonitrogen 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	1.49	ChemAxon
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	83.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.37 m³·mol⁻¹	ChemAxon
Polarizability	37.67 Å³	ChemAxon
Number of Rings	4	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

32674650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102126914

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8,10,12(15)-pentaen-4-yl}propanoate (NP0269162)

MOL for NP0269162 (methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8,10,12(15)-pentaen-4-yl}propanoate)

3D MOL for NP0269162 (methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8,10,12(15)-pentaen-4-yl}propanoate)

3D SDF for NP0269162 (methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8,10,12(15)-pentaen-4-yl}propanoate)

3D-SDF for NP0269162 (methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8,10,12(15)-pentaen-4-yl}propanoate)

PDB for NP0269162 (methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8,10,12(15)-pentaen-4-yl}propanoate)

3D PDB for NP0269162 (methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8,10,12(15)-pentaen-4-yl}propanoate)

SMILES for NP0269162 (methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8,10,12(15)-pentaen-4-yl}propanoate)

INCHI for NP0269162 (methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8,10,12(15)-pentaen-4-yl}propanoate)

Structure for NP0269162 (methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8,10,12(15)-pentaen-4-yl}propanoate)

3D Structure for NP0269162 (methyl 3-oxo-3-{5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8,10,12(15)-pentaen-4-yl}propanoate)