NP-MRD: Showing NP-Card for cristaxenicin A (NP0037082)

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Record Information

Version

2.0

Created at

2021-06-20 20:05:24 UTC

Updated at

2021-06-30 00:09:05 UTC

NP-MRD ID

NP0037082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cristaxenicin A

Provided By

JEOL Database JEOL Logo

Description

CHEMBL4435345 belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. cristaxenicin A is found in Acanthoprimnoa cristata. cristaxenicin A was first documented in 2012 (Ishigami, S. -T., et al.). Based on a literature review very few articles have been published on CHEMBL4435345.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122053D          

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     RDKit          3D

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  Mrv1652306202122053D          

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    1.3642   -4.5860   -4.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4034   -1.9051   -1.0750 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7354    1.1010   -4.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -1.1960   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -1.0351   -3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -0.8200   -4.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    1.5056   -3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    1.1904   -3.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    0.9408   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    2.5382   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    3.1763   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    1.4054    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    0.0467    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -0.1337    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -1.2696    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6057    0.0944    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -1.0548    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4754    2.3826    2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    1.8617    4.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    1.8800    3.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -4.5112    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -3.6065   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527   -3.7538   -5.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097   -4.8629   -5.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -5.4540   -4.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.8190   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  2  1  1  0  0  0  0
  7  6  1  0  0  0  0
  2  3  2  0  0  0  0
  6 31  1  0  0  0  0
 26 27  1  0  0  0  0
 31 26  1  0  0  0  0
 27 28  1  0  0  0  0
 15 16  1  0  0  0  0
 28 29  1  0  0  0  0
 16 24  2  0  0  0  0
 28 30  2  0  0  0  0
 24 25  1  0  0  0  0
 10 11  1  0  0  0  0
 25 26  1  0  0  0  0
 11 42  1  0  0  0  0
 15 14  1  0  0  0  0
 11 12  2  0  0  0  0
 10  9  1  0  0  0  0
 16 17  1  0  0  0  0
 31 15  1  0  0  0  0
 17 19  1  0  0  0  0
  9  8  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  3  0  0  0
  6  5  2  0  0  0  0
 21 22  1  0  0  0  0
 14 13  1  0  0  0  0
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  5  4  1  0  0  0  0
 21 23  1  0  0  0  0
 13 10  2  0  0  0  0
 31 61  1  1  0  0  0
  4  2  1  0  0  0  0
 15 46  1  6  0  0  0
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 13 43  1  0  0  0  0
  7 36  1  0  0  0  0
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 24 56  1  0  0  0  0
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  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
  8 38  1  0  0  0  0
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  5 35  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
 29 58  1  0  0  0  0
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 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C1=C([H])/C([H])([H])[C@]2([H])C(=C([H])O[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])\C(=C(/[H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C\1([H])[H])C(=O)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-15(2)8-11-22(28)21-14-30-24(31-17(4)27)23-19(13-29-16(3)26)7-5-6-18(12-25)9-10-20(21)23/h8-9,12-14,20,23-24H,5-7,10-11H2,1-4H3/b18-9+,19-13+/t20-,23+,24-/m1/s1

> <INCHI_KEY>
MUXFWFVUPRRJJA-FWCREMEASA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.497

> <EXACT_MASS>
430.199153306

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.72466985176477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,4aS,11E,11aR)-1-(acetyloxy)-7-formyl-4-(4-methylpent-3-enoyl)-1H,4aH,5H,8H,9H,10H,11H,11aH-cyclonona[c]pyran-11-ylidene]methyl acetate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.7706499496666672

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.90556554892368

> <JCHEM_PKA_STRONGEST_BASIC>
-4.227820727684836

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
116.13069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,4aS,11E,11aR)-1-(acetyloxy)-7-formyl-4-(4-methylpent-3-enoyl)-1H,4aH,5H,8H,9H,10H,11aH-cyclonona[c]pyran-11-ylidene]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 62  0  0  0  0  0  0  0  0999 V2000
   -2.2628    1.7449   -4.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9258   -0.5286   -3.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.9876   -3.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.5791   -1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    1.8284   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    2.9877   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    3.6901   -2.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6195   -0.0976    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7439   -0.6144    3.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5744   -0.0394    1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    1.6730    3.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870   -3.7420    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -4.2058   -0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6132   -3.8501   -2.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -4.1700   -3.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -4.5860   -4.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -4.1237   -3.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -1.9051   -1.0750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9970    2.4824   -3.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2211   -1.1960   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -1.0351   -3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -0.8200   -4.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    1.5056   -3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    1.1904   -3.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    0.9408   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    2.5382   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    3.1763   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    1.4054    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    0.0467    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -0.1337    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -1.2696    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -2.6871    4.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -2.4154    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -0.2686    4.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057    0.0944    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -1.0548    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    0.6453    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    2.3826    2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8396   -4.5112    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -3.6065   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527   -3.7538   -5.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097   -4.8629   -5.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -5.4540   -4.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.8190   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  2  1  1  0
  7  6  1  0
  2  3  2  0
  6 31  1  0
 26 27  1  0
 31 26  1  0
 27 28  1  0
 15 16  1  0
 28 29  1  0
 16 24  2  0
 28 30  2  0
 24 25  1  0
 10 11  1  0
 25 26  1  0
 11 42  1  0
 15 14  1  0
 11 12  2  0
 10  9  1  0
 16 17  1  0
 31 15  1  0
 17 19  1  0
  9  8  1  0
 19 20  1  0
 20 21  2  3
  6  5  2  0
 21 22  1  0
 14 13  1  0
 17 18  2  0
  5  4  1  0
 21 23  1  0
 13 10  2  0
 31 61  1  1
  4  2  1  0
 15 46  1  6
 14 44  1  0
 14 45  1  0
 13 43  1  0
  7 36  1  0
  7 37  1  0
 24 56  1  0
 26 57  1  6
  9 40  1  0
  9 41  1  0
  8 38  1  0
  8 39  1  0
  5 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 19 47  1  0
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 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.263   1.745  -4.195  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.812   0.924  -3.025  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.182   1.110  -1.871  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.925  -0.033  -3.457  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.429  -0.813  -2.416  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.882  -1.056  -2.240  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.926  -0.529  -3.203  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.167   0.988  -3.182  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.518   1.579  -1.810  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.323   1.828  -0.928  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.452   2.988  -1.288  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.655   3.690  -2.272  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.943   1.116   0.149  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.619  -0.098   0.729  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.918  -1.428   0.336  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.168  -2.513   1.350  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.924  -2.267   2.796  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.870  -2.237   3.580  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.518  -2.053   3.233  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.744  -0.614   3.596  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.616   0.258   3.053  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.574  -0.039   1.932  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.699   1.673   3.568  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.587  -3.742   1.030  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.756  -4.206  -0.245  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.100  -3.417  -1.259  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.613  -3.850  -2.532  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.684  -4.170  -3.467  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.364  -4.586  -4.736  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.529  -4.124  -3.322  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.403  -1.905  -1.075  0.00  0.00           C+0
HETATM   32  H   UNK     0      -2.997   2.482  -3.859  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.409   2.273  -4.627  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.735   1.101  -4.941  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.221  -1.196  -1.782  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.884  -1.035  -3.031  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.640  -0.820  -4.223  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.305   1.506  -3.619  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.006   1.190  -3.860  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.259   0.941  -1.318  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.030   2.538  -1.965  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.406   3.176  -0.620  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.039   1.405   0.684  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.610   0.047   1.815  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.682  -0.134   0.465  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.168  -1.270   0.316  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.697  -2.687   4.109  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.193  -2.415   2.453  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.109  -0.269   4.415  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.606   0.094   2.275  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.488  -1.055   1.541  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.400   0.645   1.095  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.475   2.383   2.765  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.992   1.862   4.383  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.705   1.880   3.947  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.840  -4.511   1.753  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.022  -3.607  -1.166  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.953  -3.754  -5.130  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.610  -4.863  -5.478  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.001  -5.454  -4.548  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.501  -1.819  -1.069  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   35                                                  
CONECT    6    7   31    5                                                  
CONECT    7    8    6   36   37                                             
CONECT    8    7    9   38   39                                             
CONECT    9   10    8   40   41                                             
CONECT   10   11    9   13                                                  
CONECT   11   10   42   12                                                  
CONECT   12   11                                                            
CONECT   13   14   10   43                                                  
CONECT   14   15   13   44   45                                             
CONECT   15   16   14   31   46                                             
CONECT   16   15   24   17                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20   47   48                                             
CONECT   20   19   21   49                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   50   51   52                                             
CONECT   23   21   53   54   55                                             
CONECT   24   16   25   56                                                  
CONECT   25   24   26                                                       
CONECT   26   27   31   25   57                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   58   59   60                                             
CONECT   30   28                                                            
CONECT   31    6   26   15   61                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   11                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   26                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   31                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END

RDKit          3D

61 62  0  0  0  0  0  0  0  0999 V2000
   -2.2628    1.7449   -4.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    0.9236   -3.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816    1.1102   -1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245   -0.0327   -3.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289   -0.8131   -2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -1.0565   -2.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.5286   -3.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.9876   -3.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.5791   -1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    1.8284   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    2.9877   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    3.6901   -2.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    1.1159    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -0.0976    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -1.4277    0.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1681   -2.5129    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -2.2665    2.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -2.2375    3.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -2.0529    3.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -0.6144    3.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    0.2583    3.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -0.0394    1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    1.6730    3.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870   -3.7420    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -4.2058   -0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -3.4167   -1.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6132   -3.8501   -2.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -4.1700   -3.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -4.5860   -4.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -4.1237   -3.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -1.9051   -1.0750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9970    2.4824   -3.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2729   -4.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354    1.1010   -4.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -1.1960   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -1.0351   -3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -0.8200   -4.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    1.5056   -3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    1.1904   -3.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    0.9408   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    2.5382   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    3.1763   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    1.4054    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    0.0467    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -0.1337    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -1.2696    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -2.6871    4.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -2.4154    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -0.2686    4.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057    0.0944    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -1.0548    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    0.6453    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    2.3826    2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    1.8617    4.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    1.8800    3.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -4.5112    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -3.6065   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527   -3.7538   -5.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097   -4.8629   -5.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -5.4540   -4.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.8190   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  2  1  1  0
  7  6  1  0
  2  3  2  0
  6 31  1  0
 26 27  1  0
 31 26  1  0
 27 28  1  0
 15 16  1  0
 28 29  1  0
 16 24  2  0
 28 30  2  0
 24 25  1  0
 10 11  1  0
 25 26  1  0
 11 42  1  0
 15 14  1  0
 11 12  2  0
 10  9  1  0
 16 17  1  0
 31 15  1  0
 17 19  1  0
  9  8  1  0
 19 20  1  0
 20 21  2  3
  6  5  2  0
 21 22  1  0
 14 13  1  0
 17 18  2  0
  5  4  1  0
 21 23  1  0
 13 10  2  0
 31 61  1  1
  4  2  1  0
 15 46  1  6
 14 44  1  0
 14 45  1  0
 13 43  1  0
  7 36  1  0
  7 37  1  0
 24 56  1  0
 26 57  1  6
  9 40  1  0
  9 41  1  0
  8 38  1  0
  8 39  1  0
  5 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₇

Average Mass

430.4970 Da

Monoisotopic Mass

430.19915 Da

IUPAC Name

[(1R,4aS,11E,11aR)-1-(acetyloxy)-7-formyl-4-(4-methylpent-3-enoyl)-1H,4aH,5H,8H,9H,10H,11H,11aH-cyclonona[c]pyran-11-ylidene]methyl acetate

Traditional Name

[(1R,4aS,11E,11aR)-1-(acetyloxy)-7-formyl-4-(4-methylpent-3-enoyl)-1H,4aH,5H,8H,9H,10H,11aH-cyclonona[c]pyran-11-ylidene]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]C(=O)C1=C([H])/C([H])([H])[C@]2([H])C(=C([H])O[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])\C(=C(/[H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C\1([H])[H])C(=O)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H30O7/c1-15(2)8-11-22(28)21-14-30-24(31-17(4)27)23-19(13-29-16(3)26)7-5-6-18(12-25)9-10-20(21)23/h8-9,12-14,20,23-24H,5-7,10-11H2,1-4H3/b18-9+,19-13+/t20-,23+,24-/m1/s1

InChI Key

MUXFWFVUPRRJJA-FWCREMEASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Acanthoprimnoa cristata	JEOL database	Ishigami, S. -T., et al, J. Org. Chem. 77, 10496 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Dicarboxylic acid or derivatives
Enol ester
Vinylogous ester
Carboxylic acid ester
Ketone
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Aldehyde
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.07	ALOGPS
logP	2.77	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	15.91	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.13 m³·mol⁻¹	ChemAxon
Polarizability	44.72 Å³	ChemAxon
Number of Rings	2	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

28426723

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71517840

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ishigami, S. -T., et al. (2012). Ishigami, S. -T., et al, J. Org. Chem. 77, 10496 (2012). J. Org. Chem..

Showing NP-Card for cristaxenicin A (NP0037082)

MOL for NP0037082 (cristaxenicin A)

3D MOL for NP0037082 (cristaxenicin A)

3D SDF for NP0037082 (cristaxenicin A)

3D-SDF for NP0037082 (cristaxenicin A)

PDB for NP0037082 (cristaxenicin A)

3D PDB for NP0037082 (cristaxenicin A)

SMILES for NP0037082 (cristaxenicin A)

INCHI for NP0037082 (cristaxenicin A)

Structure for NP0037082 (cristaxenicin A)

3D Structure for NP0037082 (cristaxenicin A)