NP-MRD: Showing NP-Card for CJ-17665. Avrainvillamide (NP0025609)

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Record Information

Version

2.0

Created at

2021-06-19 17:41:11 UTC

Updated at

2021-06-29 23:50:40 UTC

NP-MRD ID

NP0025609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CJ-17665. Avrainvillamide

Provided By

JEOL Database JEOL Logo

Description

CJ-17665. Avrainvillamide is found in Aspergillus ochraceus. CJ-17665. Avrainvillamide was first documented in 2001 (Sugie, Y., et al.). Based on a literature review very few articles have been published on NSC789227.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101573D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212101573D          

 60 66  0  0  0  0            999 V2000
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   -0.7802    2.9022    0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322    2.1340   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1457    1.0178    1.7241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5148    0.1070    0.6163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0416   -1.3153    1.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2902   -2.1116    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600   -1.2811    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -5.5406   -3.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948   -6.8780   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065   -7.3888   -4.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -8.5011   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -8.7206   -4.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -7.2402   -4.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -7.6012   -5.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -7.9938   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -6.0826   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -3.1665   -4.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -1.0784   -3.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    0.6976   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    1.3617    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    3.7264    3.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3721    5.2705    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2360    1.0106    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -0.0809   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9111   -1.5449    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.8107    3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -2.2969    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -0.7572    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  6  0  0  0
 17 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 10  2  0  0  0  0
 12 14  2  0  0  0  0
 17 26  1  0  0  0  0
 29 28  1  0  0  0  0
 28 21  1  0  0  0  0
 25 26  1  0  0  0  0
 25 21  1  0  0  0  0
 10  9  1  0  0  0  0
 15 10  1  0  0  0  0
  6  5  1  0  0  0  0
  7 33  1  0  0  0  0
 33  2  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2  4  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 15 14  1  0  0  0  0
 19 20  2  0  0  0  0
  9  8  2  0  0  0  0
 26 27  2  0  0  0  0
  8  7  1  0  0  0  0
  2  1  1  1  0  0  0
  6 11  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  2  0  0  0  0
 30 31  1  1  0  0  0
 15 16  2  0  0  0  0
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 14 30  1  0  0  0  0
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  9 43  1  0  0  0  0
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  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
 16 44  1  0  0  0  0
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 24 50  1  0  0  0  0
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  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
NP0025609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]23N(C(=O)[C@@]11C([H])=C4C5=C(C6=C(OC(C([H])=C6[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C5[H])[N+]([O-])=C4C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C2([H])[H])C([H])([H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N3O4/c1-23(2)10-8-15-17(33-23)7-6-14-16-12-26-18(24(3,4)20(16)29(32)19(14)15)13-25(21(30)27-26)9-5-11-28(25)22(26)31/h6-8,10,12,18H,5,9,11,13H2,1-4H3,(H,27,30)/t18-,25+,26+/m1/s1

> <INCHI_KEY>
ALXLLOQTGLPCFG-LROUJFHJSA-N

> <FORMULA>
C26H27N3O4

> <MOLECULAR_WEIGHT>
445.519

> <EXACT_MASS>
445.200156361

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.04717198401287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,17R,19S)-9,9,16,16-tetramethyl-24,26-dioxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-2,4(13),5,7(12),10,14-hexaen-14-ium-14-olate

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
-0.22968641680507895

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.370497271898605

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.05869480368063

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4212246305828553

> <JCHEM_POLAR_SURFACE_AREA>
84.71000000000001

> <JCHEM_REFRACTIVITY>
133.58159999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,17R,19S)-9,9,16,16-tetramethyl-24,26-dioxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-2,4(13),5,7(12),10,14-hexaen-14-ium-14-olate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 66  0  0  0  0  0  0  0  0999 V2000
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    2.8690   -4.4830   -3.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -3.2201   -3.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066   -2.0448   -3.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -2.1668   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5746    2.7886    2.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3151    3.5127    2.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    4.7433    1.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7802    2.9022    0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3932    2.3332   -2.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5148    0.1070    0.6163 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9600   -1.2811    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -5.5406   -3.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2065   -7.3888   -4.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -8.5011   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5275   -7.2402   -4.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1511   -7.9938   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -6.0826   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9310   -1.0784   -3.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    0.6976   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    1.3617    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    3.7264    3.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    3.2131    2.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3721    5.2705    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    3.9366   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    4.7810   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    0.6453    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    1.0106    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9111   -1.5449    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.8107    3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -2.2969    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -0.7572    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  6
 17 29  1  0
 11 12  1  0
 11 10  2  0
 12 14  2  0
 17 26  1  0
 29 28  1  0
 28 21  1  0
 25 26  1  0
 25 21  1  0
 10  9  1  0
 15 10  1  0
  6  5  1  0
  7 33  1  0
 33  2  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
  2  4  1  0
 17 18  1  0
  4  5  2  0
 18 19  1  0
 19 21  1  0
 15 14  1  0
 19 20  2  0
  9  8  2  0
 26 27  2  0
  8  7  1  0
  2  1  1  1
  6 11  1  0
  2  3  1  0
  6  7  2  0
 30 31  1  1
 15 16  2  0
 30 32  1  0
 14 30  1  0
 12 13  1  0
 29 30  1  0
  9 43  1  0
  8 42  1  0
  4 40  1  0
  5 41  1  0
 16 44  1  0
 29 54  1  6
 28 52  1  0
 28 53  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 18 45  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 32 60  1  0
M  CHG  2  12   1  13  -1
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.579  -7.453  -3.160  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.183  -6.879  -3.429  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.511  -7.663  -4.562  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.346  -6.995  -2.180  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.842  -5.944  -1.528  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.113  -4.612  -2.045  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.869  -4.483  -3.220  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.159  -3.220  -3.778  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.707  -2.045  -3.179  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.967  -2.167  -2.022  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.673  -3.428  -1.463  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.885  -3.243  -0.253  0.00  0.00           N+1
HETATM   13  O   UNK     0       0.501  -4.165   0.524  0.00  0.00           O-1
HETATM   14  C   UNK     0       0.679  -1.952  -0.086  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.347  -1.185  -1.156  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.335   0.148  -1.169  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.561   0.936  -0.166  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.490   1.555   0.781  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.932   2.350   1.779  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.575   2.789   2.720  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.601   2.454   1.582  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.315   3.513   2.415  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.331   4.743   1.495  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.482   4.156   0.095  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.780   2.902   0.200  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.232   2.134  -0.816  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.393   2.333  -2.011  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.146   1.018   1.724  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.515   0.107   0.616  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.042  -1.315   1.089  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.290  -2.112   1.515  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.960  -1.281   2.257  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.378  -5.541  -3.924  0.00  0.00           O+0
HETATM   34  H   UNK     0       5.095  -6.878  -2.382  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.207  -7.389  -4.057  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.538  -8.501  -2.843  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.379  -8.721  -4.309  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.528  -7.240  -4.800  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.103  -7.601  -5.484  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.151  -7.994  -1.796  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.247  -6.083  -0.633  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.745  -3.167  -4.693  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.931  -1.078  -3.617  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.850   0.698  -1.954  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.483   1.362   0.805  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.825   3.726   3.369  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.349   3.213   2.624  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.129   5.448   1.743  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.372   5.271   1.576  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.529   3.937  -0.138  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.057   4.781  -0.695  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.947   0.645   2.733  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.236   1.011   1.597  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.326  -0.081  -0.108  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.911  -2.367   0.649  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.033  -3.045   2.025  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.911  -1.545   2.217  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.544  -0.811   3.152  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.258  -2.297   2.544  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.884  -0.757   1.993  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2   33    4    1    3                                             
CONECT    3    2   37   38   39                                             
CONECT    4    2    5   40                                                  
CONECT    5    6    4   41                                                  
CONECT    6    5   11    7                                                  
CONECT    7   33    8    6                                                  
CONECT    8    9    7   42                                                  
CONECT    9   10    8   43                                                  
CONECT   10   11    9   15                                                  
CONECT   11   12   10    6                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15   30                                                  
CONECT   15   10   14   16                                                  
CONECT   16   17   15   44                                                  
CONECT   17   16   29   26   18                                             
CONECT   18   17   19   45                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   28   25   22   19                                             
CONECT   22   21   23   46   47                                             
CONECT   23   22   24   48   49                                             
CONECT   24   23   25   50   51                                             
CONECT   25   26   21   24                                                  
CONECT   26   17   25   27                                                  
CONECT   27   26                                                            
CONECT   28   29   21   52   53                                             
CONECT   29   17   28   30   54                                             
CONECT   30   31   32   14   29                                             
CONECT   31   30   55   56   57                                             
CONECT   32   30   58   59   60                                             
CONECT   33    7    2                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   16                                                            
CONECT   45   18                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   28                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   31                                                            
CONECT   56   31                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   32                                                            
CONECT   60   32                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

RDKit          3D

60 66  0  0  0  0  0  0  0  0999 V2000
    4.5789   -7.4532   -3.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -6.8793   -3.4285 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5113   -7.6629   -4.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -6.9954   -2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -5.9440   -1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -4.6124   -2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -4.4830   -3.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -3.2201   -3.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066   -2.0448   -3.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -2.1668   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -3.4275   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849   -3.2426   -0.2528 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5011   -4.1655    0.5239 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6789   -1.9515   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -1.1846   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    0.1483   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    0.9362   -0.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4901    1.5552    0.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    2.3499    1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    2.7886    2.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    2.4537    1.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3151    3.5127    2.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    4.7433    1.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818    4.1557    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    2.9022    0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322    2.1340   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    2.3332   -2.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    1.0178    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.1070    0.6163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0416   -1.3153    1.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2902   -2.1116    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600   -1.2811    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -5.5406   -3.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948   -6.8780   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065   -7.3888   -4.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -8.5011   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -8.7206   -4.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -7.2402   -4.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -7.6012   -5.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -7.9938   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -6.0826   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -3.1665   -4.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -1.0784   -3.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    0.6976   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    1.3617    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    3.7264    3.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    3.2131    2.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    5.4476    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    5.2705    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    3.9366   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    4.7810   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    0.6453    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    1.0106    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -0.0809   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -2.3671    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -3.0453    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111   -1.5449    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.8107    3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -2.2969    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -0.7572    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  6
 17 29  1  0
 11 12  1  0
 11 10  2  0
 12 14  2  0
 17 26  1  0
 29 28  1  0
 28 21  1  0
 25 26  1  0
 25 21  1  0
 10  9  1  0
 15 10  1  0
  6  5  1  0
  7 33  1  0
 33  2  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
  2  4  1  0
 17 18  1  0
  4  5  2  0
 18 19  1  0
 19 21  1  0
 15 14  1  0
 19 20  2  0
  9  8  2  0
 26 27  2  0
  8  7  1  0
  2  1  1  1
  6 11  1  0
  2  3  1  0
  6  7  2  0
 30 31  1  1
 15 16  2  0
 30 32  1  0
 14 30  1  0
 12 13  1  0
 29 30  1  0
  9 43  1  0
  8 42  1  0
  4 40  1  0
  5 41  1  0
 16 44  1  0
 29 54  1  6
 28 52  1  0
 28 53  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 18 45  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 32 60  1  0
M  CHG  2  12   1  13  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₇N₃O₄

Average Mass

445.5190 Da

Monoisotopic Mass

445.20016 Da

IUPAC Name

(1S,17R,19S)-9,9,16,16-tetramethyl-24,26-dioxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-2,4(13),5,7(12),10,14-hexaen-14-ium-14-olate

Traditional Name

(1S,17R,19S)-9,9,16,16-tetramethyl-24,26-dioxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-2,4(13),5,7(12),10,14-hexaen-14-ium-14-olate

CAS Registry Number

Not Available

SMILES

[H]N1C(=O)[C@@]23N(C(=O)[C@@]11C([H])=C4C5=C([H])C([H])=C6OC(C([H])=C([H])C6=C5[N+]([O-])=C4C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H]

InChI Identifier

InChI=1S/C26H27N3O4/c1-23(2)10-8-15-17(33-23)7-6-14-16-12-26-18(24(3,4)20(16)29(32)19(14)15)13-25(21(30)27-26)9-5-11-28(25)22(26)31/h6-8,10,12,18H,5,9,11,13H2,1-4H3,(H,27,30)/t18-,25+,26+/m1/s1

InChI Key

ALXLLOQTGLPCFG-LROUJFHJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 270 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 270 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus ochraceus	JEOL database	Sugie, Y., et al, J. Antibiotics 54, 911 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Isoquinolone
Alpha-amino acid or derivatives
Azaspirodecane
Indole or derivatives
Indolizidine
Dioxopiperazine
2,5-dioxopiperazine
Alkyl aryl ether
Delta-lactam
Piperidinone
N-alkylpiperazine
1,4-diazinane
Piperazine
Piperidine
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Lactam
Nitrone
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Oxacycle
Ether
Azacycle
Organic 1,3-dipolar compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic salt
Organic zwitterion
Organic oxygen compound
Organooxygen compound
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	1.92	ALOGPS
logP	-0.23	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	5.06	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	84.71 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	133.58 m³·mol⁻¹	ChemAxon
Polarizability	49.05 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29215689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71697234

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sugie, Y., et al. (2001). Sugie, Y., et al, J. Antibiotics 54, 911 (2001). J. Antibiotics.

Showing NP-Card for CJ-17665. Avrainvillamide (NP0025609)

MOL for NP0025609 (CJ-17665. Avrainvillamide)

3D MOL for NP0025609 (CJ-17665. Avrainvillamide)

3D SDF for NP0025609 (CJ-17665. Avrainvillamide)

3D-SDF for NP0025609 (CJ-17665. Avrainvillamide)

PDB for NP0025609 (CJ-17665. Avrainvillamide)

3D PDB for NP0025609 (CJ-17665. Avrainvillamide)

SMILES for NP0025609 (CJ-17665. Avrainvillamide)

INCHI for NP0025609 (CJ-17665. Avrainvillamide)

Structure for NP0025609 (CJ-17665. Avrainvillamide)

3D Structure for NP0025609 (CJ-17665. Avrainvillamide)