NP-MRD: Showing NP-Card for 12,13-Dihydroaustamide (NP0057987)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 03:19:50 UTC

Updated at

2022-04-28 03:19:50 UTC

NP-MRD ID

NP0057987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,13-Dihydroaustamide

Description

(2S,3'S,9'S)-12',12'-dimethyl-1,3-dihydro-1',7'-diazaspiro[indole-2,11'-tricyclo[7.5.0.0³,⁷]Tetradecan]-13'-ene-2',3,8'-trione belongs to the class of organic compounds known as piperazinoazepines. Piperazinoazepines are compounds containing a piperazinoazepine skeleton, which consists of an azepine ring fused to a piperazine. 12,13-Dihydroaustamide is found in Aspergillus ustus and Penicillium italicum. Based on a literature review very few articles have been published on (2S,3'S,9'S)-12',12'-dimethyl-1,3-dihydro-1',7'-diazaspiro[indole-2,11'-tricyclo[7.5.0.0³,⁷]Tetradecan]-13'-ene-2',3,8'-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282205192D          

 27 31  0  0  1  0            999 V2000
    8.2893    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8199    1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9951    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1115    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727    0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6779   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    0.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0017    1.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433   -0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   -0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388    0.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018    1.1424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2074    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047    2.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186    1.7711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    1.0303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2157    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562   -0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END

     RDKit          3D

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.3165   -1.0711   -1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -1.6728   -0.7436 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1733   -2.8385   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -2.1625   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -1.9289   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -1.1325   -0.2656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420   -0.7300   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -0.9278   -1.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -0.1130    0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9578    0.7822   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    2.1741    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411    1.8763    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870    0.8357    1.0697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    0.6296    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    1.6122    1.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -0.7031    1.0233 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1353   -0.9532    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -0.6594    0.3296 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2387    0.7060   -0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287    1.2805    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    2.4554   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    2.7640   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461    1.9316    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    0.7580    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    0.4379    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   -0.6865    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049   -1.5689    1.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642   -1.7811   -2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   -1.0415   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -0.1130   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -2.6175   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182   -3.6572   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -3.1795    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -2.8356   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -2.4490   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889   -0.8533    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    0.8854   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130    0.4431   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    2.7807   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028    2.6666    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    2.7460    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    1.4145    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.3812    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -2.0210    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -0.3835    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    1.2293   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    3.1036   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155    3.6884   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1637    2.1920    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    0.0686    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 16 14  1  0
 14 15  2  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  2  0
 18  2  1  0
 18 26  1  0
  9 13  1  0
  7  6  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
 16 43  1  1
 17 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 12 41  1  0
 12 42  1  0
 11 39  1  0
 11 40  1  0
 10 37  1  0
 10 38  1  0
  9 36  1  1
M  END


  Mrv1652304282205192D          

 27 31  0  0  1  0            999 V2000
    8.2893    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8199    1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9951    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1115    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727    0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6779   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    0.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0017    1.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433   -0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   -0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388    0.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018    1.1424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2074    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047    2.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186    1.7711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    1.0303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2157    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562   -0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C=CN2[C@@H](C[C@]11NC3=CC=CC=C3C1=O)C(=O)N1CCC[C@H]1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3O3/c1-20(2)9-11-24-16(19(27)23-10-5-8-15(23)18(24)26)12-21(20)17(25)13-6-3-4-7-14(13)22-21/h3-4,6-7,9,11,15-16,22H,5,8,10,12H2,1-2H3/t15-,16-,21+/m0/s1

> <INCHI_KEY>
IBKVDWUJGBOZEF-CKJXQJPGSA-N

> <FORMULA>
C21H23N3O3

> <MOLECULAR_WEIGHT>
365.433

> <EXACT_MASS>
365.173941613

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.08556290543096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3'S,9'S)-12',12'-dimethyl-1,3-dihydro-1',7'-diazaspiro[indole-2,11'-tricyclo[7.5.0.0^{3,7}]tetradecan]-13'-ene-2',3,8'-trione

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.7585953813333328

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.23890017194473

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.127986870354862

> <JCHEM_PKA_STRONGEST_BASIC>
0.5030053729205237

> <JCHEM_POLAR_SURFACE_AREA>
69.72

> <JCHEM_REFRACTIVITY>
101.63769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3'S,9'S)-12',12'-dimethyl-1H-1',7'-diazaspiro[indole-2,11'-tricyclo[7.5.0.0^{3,7}]tetradecan]-13'-ene-2',3,8'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      15.473   4.473   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.597   3.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.256   1.814   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.791   1.689   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.667   2.955   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.008   4.347   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.136   0.758   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.332  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.785   1.497   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      13.070   3.010   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.774  -0.043   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.564  -0.995   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.065  -0.642   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       9.406   0.750   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      10.083   2.132   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.587   2.465   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.225   3.411   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.902   4.794   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       7.688   3.306   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.011   1.923   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.869   0.645   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.192  -0.738   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.486   2.140   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.221   3.657   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.582   4.378   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.699  -1.275   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.798  -1.583   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   16                                             
CONECT   10    9    2                                                       
CONECT   11    9   12   26   27                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15    9                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   14   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19                                                       
CONECT   26   11                                                            
CONECT   27   11                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃N₃O₃

Average Mass

365.4330 Da

Monoisotopic Mass

365.17394 Da

IUPAC Name

(2S,3'S,9'S)-12',12'-dimethyl-1,3-dihydro-1',7'-diazaspiro[indole-2,11'-tricyclo[7.5.0.0^{3,7}]tetradecan]-13'-ene-2',3,8'-trione

Traditional Name

(2S,3'S,9'S)-12',12'-dimethyl-1H-1',7'-diazaspiro[indole-2,11'-tricyclo[7.5.0.0^{3,7}]tetradecan]-13'-ene-2',3,8'-trione

CAS Registry Number

Not Available

SMILES

CC1(C)C=CN2[C@@H](C[C@]11NC3=CC=CC=C3C1=O)C(=O)N1CCC[C@H]1C2=O

InChI Identifier

InChI=1S/C21H23N3O3/c1-20(2)9-11-24-16(19(27)23-10-5-8-15(23)18(24)26)12-21(20)17(25)13-6-3-4-7-14(13)22-21/h3-4,6-7,9,11,15-16,22H,5,8,10,12H2,1-2H3/t15-,16-,21+/m0/s1

InChI Key

IBKVDWUJGBOZEF-CKJXQJPGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 ustus	Fungi	KNApSAcK
Penicillium italicum	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperazinoazepines. Piperazinoazepines are compounds containing a piperazinoazepine skeleton, which consists of an azepine ring fused to a piperazine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperazinoazepines

Sub Class

Not Available

Direct Parent

Piperazinoazepines

Alternative Parents

Substituents

Piperazino-azepine
Alpha-amino acid or derivatives
Dihydroindole
Indole or derivatives
2,5-dioxopiperazine
Aryl alkyl ketone
Aryl ketone
Dioxopiperazine
N-alkylpiperazine
Secondary aliphatic/aromatic amine
Azepine
Benzenoid
Piperazine
1,4-diazinane
Vinylogous amide
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Ketone
Carboxamide group
Amino acid or derivatives
Azacycle
Secondary amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.31	ALOGPS
logP	1.76	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	0.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.72 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	101.64 m³·mol⁻¹	ChemAxon
Polarizability	39.09 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

163104380

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 12,13-Dihydroaustamide (NP0057987)

MOL for NP0057987 (12,13-Dihydroaustamide)

3D MOL for NP0057987 (12,13-Dihydroaustamide)

3D SDF for NP0057987 (12,13-Dihydroaustamide)

3D-SDF for NP0057987 (12,13-Dihydroaustamide)

PDB for NP0057987 (12,13-Dihydroaustamide)

3D PDB for NP0057987 (12,13-Dihydroaustamide)

SMILES for NP0057987 (12,13-Dihydroaustamide)

INCHI for NP0057987 (12,13-Dihydroaustamide)

Structure for NP0057987 (12,13-Dihydroaustamide)

3D Structure for NP0057987 (12,13-Dihydroaustamide)