NP-MRD: Showing NP-Card for cystoazorone A (NP0042446)

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Record Information

Version

2.0

Created at

2021-06-21 00:06:29 UTC

Updated at

2021-06-30 00:17:32 UTC

NP-MRD ID

NP0042446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cystoazorone A

Provided By

JEOL Database JEOL Logo

Description

cystoazorone A is found in Cystoseira abies-marina. cystoazorone A was first documented in 2013 (Gouveia, V.L.M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102063D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102063D          

 59 59  0  0  0  0            999 V2000
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   -4.1396    4.2586    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    3.0634    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8739    1.4278    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8217    1.3923   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    2.8258    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050   -0.8326   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -1.2630   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133   -1.7339    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -4.3759   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -2.7250   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -3.2578   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -4.8072    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -3.6224    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -1.2497    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -2.6903    3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -3.7385    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -2.4794    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -0.2962    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    0.3141    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -0.1997    3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    1.3578    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.3222    4.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    1.0024    4.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    1.2443    5.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    0.4791    3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    2.2246    3.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -0.0815   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 27  1  0  0  0  0
 23 22  1  0  0  0  0
 27  3  2  0  0  0  0
 18 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 16 15  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  2  0  0  0  0
 22 21  1  0  0  0  0
 24 26  2  0  0  0  0
 15 13  1  0  0  0  0
 16 17  2  0  0  0  0
 24 23  1  0  0  0  0
 19 20  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 21 19  1  0  0  0  0
  7  8  1  0  0  0  0
 12 11  1  0  0  0  0
  5  6  1  0  0  0  0
 25 24  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
 19 18  2  0  0  0  0
  2  1  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 18 46  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 12 40  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 27 59  1  0  0  0  0
  4 31  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042446

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C(=O)C([H])([H])C(=C(/[H])C([H])([H])C1=C(OC([H])([H])[H])C(=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])[H])\C([H])([H])[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-16(8-7-9-19(4)24)12-21(25)13-17(2)10-11-20-15-22(26-5)14-18(3)23(20)27-6/h10,12,14-15H,7-9,11,13H2,1-6H3/b16-12+,17-10+

> <INCHI_KEY>
HBQWICVKEPKIDG-VMHPKHSQSA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.505

> <EXACT_MASS>
372.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.60840929439858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E,10E)-12-(2,5-dimethoxy-3-methylphenyl)-6,10-dimethyldodeca-6,10-diene-2,8-dione

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
5.083223122000001

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.64042301530391

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.882001324836022

> <JCHEM_PKA_STRONGEST_BASIC>
-4.24049908961201

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
111.70859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,10E)-12-(2,5-dimethoxy-3-methylphenyl)-6,10-dimethyldodeca-6,10-diene-2,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 59  0  0  0  0  0  0  0  0999 V2000
    0.9965    2.9807   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.9029   -1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    1.8117   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    2.7407    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427    2.5235    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    3.5412    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    1.3721    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961    1.1353    0.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969    1.7334    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    0.4077   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136   -0.9278   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -1.9252    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -2.9367    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -3.3373   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -3.7434    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -3.3885    2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -4.1858    2.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -2.0263    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -1.7190    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -2.7155    2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -0.2910    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    0.3957    2.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    0.6207    4.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    1.6380    3.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    1.3748    4.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    2.6475    3.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    0.6536   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    2.9359    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    3.9447   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    2.8824   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    3.6386    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    4.0912    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    4.2586    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    3.0634    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8739    1.4278    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8217    1.3923   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    2.8258    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050   -0.8326   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -1.2630   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133   -1.7339    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -4.3759   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -2.7250   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -3.2578   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -4.8072    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -3.6224    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -1.2497    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -2.6903    3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -3.7385    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -2.4794    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -0.2962    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    0.3141    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -0.1997    3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    1.3578    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.3222    4.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    1.0024    4.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    1.2443    5.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    0.4791    3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    2.2246    3.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -0.0815   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 27  1  0
 23 22  1  0
 27  3  2  0
 18 16  1  0
  3  4  1  0
  4  5  2  0
 16 15  1  0
  5  7  1  0
  7 10  2  0
 22 21  1  0
 24 26  2  0
 15 13  1  0
 16 17  2  0
 24 23  1  0
 19 20  1  0
 13 12  2  0
 13 14  1  0
 21 19  1  0
  7  8  1  0
 12 11  1  0
  5  6  1  0
 25 24  1  0
  8  9  1  0
 11 10  1  0
  3  2  1  0
 19 18  2  0
  2  1  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 23 54  1  0
 23 55  1  0
 22 52  1  0
 22 53  1  0
 21 50  1  0
 21 51  1  0
 18 46  1  0
 15 44  1  0
 15 45  1  0
 12 40  1  0
 11 38  1  0
 11 39  1  0
 27 59  1  0
  4 31  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
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       0.997   2.981  -0.758  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.179   1.903  -1.200  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.069   1.812  -0.648  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.657   2.741   0.210  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.943   2.523   0.734  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.531   3.541   1.670  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.649   1.372   0.350  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.896   1.135   0.872  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.897   1.733   0.045  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.059   0.408  -0.483  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.714  -0.928  -0.762  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.328  -1.925   0.299  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.439  -2.937   0.218  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.688  -3.337  -1.023  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.101  -3.743   1.457  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.762  -3.389   2.114  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.209  -4.186   2.872  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.182  -2.026   1.885  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.130  -1.719   1.899  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.242  -2.716   2.099  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.579  -0.291   1.647  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.197   0.396   2.872  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.206   0.621   4.014  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.135   1.638   3.665  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.246   1.375   4.203  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.381   2.648   3.004  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.771   0.654  -0.986  0.00  0.00           C+0
HETATM   28  H   UNK     0       1.162   2.936   0.323  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.571   3.945  -1.055  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.970   2.882  -1.246  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.123   3.639   0.509  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.744   4.091   2.197  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.140   4.259   1.111  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.150   3.063   2.436  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.874   1.428   0.431  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.822   1.392  -0.994  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.844   2.826   0.086  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.805  -0.833  -0.780  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.448  -1.263  -1.769  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.813  -1.734   1.258  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.921  -4.376  -1.281  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.930  -2.725  -1.894  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.608  -3.258  -0.862  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.077  -4.807   1.192  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.873  -3.622   2.227  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.915  -1.250   1.686  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.593  -2.690   3.135  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.948  -3.739   1.852  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.088  -2.479   1.444  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.316  -0.296   0.833  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.743   0.314   1.277  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.039  -0.200   3.245  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.617   1.358   2.554  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.732  -0.322   4.304  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.734   1.002   4.895  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.198   1.244   5.287  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.658   0.479   3.732  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.897   2.225   3.982  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.289  -0.082  -1.628  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3   27    4    2                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   32   33   34                                             
CONECT    7    5   10    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   35   36   37                                             
CONECT   10   27    7   11                                                  
CONECT   11   12   10   38   39                                             
CONECT   12   13   11   40                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13   41   42   43                                             
CONECT   15   16   13   44   45                                             
CONECT   16   18   15   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   46                                                  
CONECT   19   20   21   18                                                  
CONECT   20   19   47   48   49                                             
CONECT   21   22   19   50   51                                             
CONECT   22   23   21   52   53                                             
CONECT   23   22   24   54   55                                             
CONECT   24   26   23   25                                                  
CONECT   25   24   56   57   58                                             
CONECT   26   24                                                            
CONECT   27   10    3   59                                                  
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   18                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

RDKit          3D

59 59  0  0  0  0  0  0  0  0999 V2000
    0.9965    2.9807   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.9029   -1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    1.8117   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    2.7407    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427    2.5235    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    3.5412    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    1.3721    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961    1.1353    0.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969    1.7334    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    0.4077   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136   -0.9278   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -1.9252    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -2.9367    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -3.3373   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -3.7434    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -3.3885    2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -4.1858    2.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -2.0263    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -1.7190    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -2.7155    2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -0.2910    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    0.3957    2.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    0.6207    4.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    1.6380    3.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    1.3748    4.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    2.6475    3.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    0.6536   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    2.9359    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    3.9447   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    2.8824   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    3.6386    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    4.0912    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    4.2586    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    3.0634    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8739    1.4278    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8217    1.3923   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    2.8258    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050   -0.8326   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -1.2630   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133   -1.7339    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -4.3759   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -2.7250   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -3.2578   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -4.8072    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -3.6224    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -1.2497    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -2.6903    3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -3.7385    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -2.4794    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -0.2962    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    0.3141    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -0.1997    3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    1.3578    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.3222    4.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    1.0024    4.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    1.2443    5.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    0.4791    3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    2.2246    3.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -0.0815   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 27  1  0
 23 22  1  0
 27  3  2  0
 18 16  1  0
  3  4  1  0
  4  5  2  0
 16 15  1  0
  5  7  1  0
  7 10  2  0
 22 21  1  0
 24 26  2  0
 15 13  1  0
 16 17  2  0
 24 23  1  0
 19 20  1  0
 13 12  2  0
 13 14  1  0
 21 19  1  0
  7  8  1  0
 12 11  1  0
  5  6  1  0
 25 24  1  0
  8  9  1  0
 11 10  1  0
  3  2  1  0
 19 18  2  0
  2  1  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 23 54  1  0
 23 55  1  0
 22 52  1  0
 22 53  1  0
 21 50  1  0
 21 51  1  0
 18 46  1  0
 15 44  1  0
 15 45  1  0
 12 40  1  0
 11 38  1  0
 11 39  1  0
 27 59  1  0
  4 31  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₄

Average Mass

372.5050 Da

Monoisotopic Mass

372.23006 Da

IUPAC Name

(6E,10E)-12-(2,5-dimethoxy-3-methylphenyl)-6,10-dimethyldodeca-6,10-diene-2,8-dione

Traditional Name

(6E,10E)-12-(2,5-dimethoxy-3-methylphenyl)-6,10-dimethyldodeca-6,10-diene-2,8-dione

CAS Registry Number

Not Available

SMILES

[H]\C(C(=O)C([H])([H])C(=C(/[H])C([H])([H])C1=C(OC([H])([H])[H])C(=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])[H])\C([H])([H])[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C23H32O4/c1-16(8-7-9-19(4)24)12-21(25)13-17(2)10-11-20-15-22(26-5)14-18(3)23(20)27-6/h10,12,14-15H,7-9,11,13H2,1-6H3/b16-12+,17-10+

InChI Key

HBQWICVKEPKIDG-VMHPKHSQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Cystoseira abies-marina	JEOL database	Gouveia, V.L.M., et al, Phytochem. Lett. 6, 593 (2013)

Chemical Taxonomy

Classification

Not classified

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	4.3	ALOGPS
logP	5.08	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	16.88	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	111.71 m³·mol⁻¹	ChemAxon
Polarizability	41.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Gouveia, V.L.M., et al. (2013). Gouveia, V.L.M., et al, Phytochem. Lett. 6, 593 (2013). Phytochem..

Showing NP-Card for cystoazorone A (NP0042446)

MOL for NP0042446 (cystoazorone A)

3D MOL for NP0042446 (cystoazorone A)

3D SDF for NP0042446 (cystoazorone A)

3D-SDF for NP0042446 (cystoazorone A)

PDB for NP0042446 (cystoazorone A)

3D PDB for NP0042446 (cystoazorone A)

SMILES for NP0042446 (cystoazorone A)

INCHI for NP0042446 (cystoazorone A)

Structure for NP0042446 (cystoazorone A)

3D Structure for NP0042446 (cystoazorone A)