NP-MRD: Showing NP-Card for antcamphin A (NP0043069)

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Record Information

Version

1.0

Created at

2021-06-21 00:34:27 UTC

Updated at

2021-06-30 00:18:32 UTC

NP-MRD ID

NP0043069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

antcamphin A

Provided By

JEOL Database JEOL Logo

Description

Antcamphin A belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. antcamphin A is found in Antrodia camphorata. It was first documented in 2014 (Huang, Y., et al.). Based on a literature review very few articles have been published on Antcamphin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102343D          

 65 68  0  0  0  0            999 V2000
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    0.5405   -3.5556    3.7609 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7096   -2.7714    2.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1627   -2.6358    1.9896 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2240   -2.0559    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113   -2.4171   -0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -1.0092    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -0.6905    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    0.4410    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    0.8395    1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102343D          

 65 68  0  0  0  0            999 V2000
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    1.3783   -0.3664   -1.1592 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5454    0.7897   -2.9502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1726    1.4567   -2.6821 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1500    2.9428   -3.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1961    3.6245   -2.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    3.1262   -4.6182 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6355    2.4371   -5.6293 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1005    2.7456   -6.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7277   -0.9634   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.2470   -2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -0.0228   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5699    0.3534   -3.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    0.9159   -3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5765    2.7852   -4.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6059   -0.8367    4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6352   -0.1314    3.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0706   -4.2471    5.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -4.7872    3.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 11 13  1  0  0  0  0
 11  9  1  0  0  0  0
 24  3  1  0  0  0  0
 24  8  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
 21 22  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  1  0  0  0
 27 26  1  0  0  0  0
  3 34  1  6  0  0  0
 28  2  1  0  0  0  0
 28 29  1  0  0  0  0
  2  3  1  0  0  0  0
 15 42  1  6  0  0  0
 24 26  1  0  0  0  0
  5  6  2  0  0  0  0
  2  1  1  0  0  0  0
  9 10  2  0  0  0  0
 24 25  1  1  0  0  0
 22 23  1  0  0  0  0
 13 15  1  0  0  0  0
 18 47  1  6  0  0  0
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  4 35  1  0  0  0  0
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 29 65  1  0  0  0  0
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 12 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C(C(=O)[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O5/c1-12(8-10-25)14-5-6-15-19-18(27)11-16-13(2)17(26)7-9-23(16,3)20(19)21(28)22(29)24(14,15)4/h12-17,22,25-26,29H,5-11H2,1-4H3/t12-,13+,14-,15+,16+,17-,22+,23+,24-/m1/s1

> <INCHI_KEY>
XBVIDNCNJJHZCC-KJNNOELNSA-N

> <FORMULA>
C24H36O5

> <MOLECULAR_WEIGHT>
404.547

> <EXACT_MASS>
404.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.822583725704796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6S,7S,11R,14R,15R,16R)-5,16-dihydroxy-14-[(2R)-4-hydroxybutan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-9,17-dione

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.327075140999999

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.08661047269391

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.925061783443432

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9815801183551468

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
111.12319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,6S,7S,11R,14R,15R,16R)-5,16-dihydroxy-14-[(2R)-4-hydroxybutan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-9,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
    1.2529   -4.9162    3.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -3.5556    3.7609 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7373    2.0318   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.3664   -1.1592 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1500    2.9428   -3.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1961    3.6245   -2.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6355    2.4371   -5.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    2.7456   -6.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -1.3686    2.4352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6022   -0.4096    3.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2131   -3.3728    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7450    1.6807    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    3.0464   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    2.1154   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -0.9634   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.2470   -2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3720    1.5064   -2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9049    3.4920   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4530   -4.7872    3.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0
  8  9  1  0
  7 15  1  0
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 17 18  1  0
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 11  9  1  0
 24  3  1  0
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 18 19  1  0
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  3  4  1  0
  4  5  1  0
  5  7  1  0
 21 22  1  0
 27 28  1  0
 13 14  1  1
 27 26  1  0
  3 34  1  6
 28  2  1  0
 28 29  1  0
  2  3  1  0
 15 42  1  6
 24 26  1  0
  5  6  2  0
  2  1  1  0
  9 10  2  0
 24 25  1  1
 22 23  1  0
 13 15  1  0
 18 47  1  6
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 19 20  1  0
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 28 64  1  1
  2 33  1  1
 26 60  1  0
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  1 30  1  0
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 29 65  1  0
 23 56  1  0
 12 38  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       1.253  -4.916   3.747  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.541  -3.556   3.761  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.710  -2.771   2.428  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.163  -2.636   1.990  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.224  -2.056   0.600  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.111  -2.417  -0.170  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.226  -1.009   0.203  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.223  -0.691   1.059  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.703   0.441   0.650  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.598   0.840   1.397  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.556   1.110  -0.725  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.403   0.449  -1.658  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.907   1.112  -1.182  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.737   2.032  -0.245  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.378  -0.366  -1.159  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.727  -0.295  -1.883  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.545   0.790  -2.950  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.173   1.457  -2.682  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.150   2.943  -3.132  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.196   3.624  -2.870  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.546   3.126  -4.618  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.636   2.437  -5.629  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.101   2.746  -6.939  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.002  -1.369   2.435  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.602  -0.410   3.493  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.496  -1.640   2.776  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.712  -2.441   4.065  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.955  -3.760   4.069  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.528  -4.626   3.090  0.00  0.00           O+0
HETATM   30  H   UNK     0       0.994  -5.499   2.857  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.983  -5.506   4.630  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.340  -4.793   3.771  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.985  -2.977   4.579  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.213  -3.373   1.648  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.758  -2.019   2.669  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.637  -3.621   1.931  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.918   2.137  -0.620  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.313   0.541  -1.316  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.745   1.681   0.792  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.325   3.046  -0.231  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.783   2.115  -0.557  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.728  -0.963  -1.820  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.990  -1.247  -2.355  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.542  -0.023  -1.202  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.372   1.506  -2.884  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.570   0.353  -3.955  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.431   0.916  -3.286  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.905   3.492  -2.554  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.034   3.014  -3.219  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.251   4.595  -3.376  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.334   3.826  -1.805  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.579   4.199  -4.851  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.576   2.785  -4.779  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.656   1.350  -5.512  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.397   2.789  -5.544  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.519   2.280  -7.563  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.606  -0.837   4.499  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.029   0.524   3.549  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.635  -0.131   3.256  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.973  -2.165   1.938  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.052  -0.709   2.916  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.411  -1.840   4.930  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.787  -2.631   4.172  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.071  -4.247   5.044  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.453  -4.787   3.344  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2   28    3    1   33                                             
CONECT    3   24    4   34    2                                             
CONECT    4    3    5   35   36                                             
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    8   15    5                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11   13    9   12   37                                             
CONECT   12   11   38                                                       
CONECT   13   18   11   14   15                                             
CONECT   14   13   39   40   41                                             
CONECT   15    7   16   42   13                                             
CONECT   16   15   17   43   44                                             
CONECT   17   16   18   45   46                                             
CONECT   18   17   13   19   47                                             
CONECT   19   18   21   20   48                                             
CONECT   20   19   49   50   51                                             
CONECT   21   19   22   52   53                                             
CONECT   22   21   23   54   55                                             
CONECT   23   22   56                                                       
CONECT   24    3    8   26   25                                             
CONECT   25   24   57   58   59                                             
CONECT   26   27   24   60   61                                             
CONECT   27   28   26   62   63                                             
CONECT   28   27    2   29   64                                             
CONECT   29   28   65                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

RDKit          3D

65 68  0  0  0  0  0  0  0  0999 V2000
    1.2529   -4.9162    3.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -3.5556    3.7609 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7096   -2.7714    2.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1627   -2.6358    1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240   -2.0559    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113   -2.4171   -0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -1.0092    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -0.6905    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    0.4410    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    0.8395    1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    1.1102   -0.7253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4034    0.4488   -1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    1.1119   -1.1816 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7373    2.0318   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.3664   -1.1592 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7268   -0.2948   -1.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454    0.7897   -2.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    1.4567   -2.6821 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1500    2.9428   -3.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1961    3.6245   -2.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    3.1262   -4.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    2.4371   -5.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    2.7456   -6.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -1.3686    2.4352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6022   -0.4096    3.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -1.6395    2.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123   -2.4408    4.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -3.7604    4.0686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5277   -4.6259    3.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9826   -5.5058    4.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -4.7927    3.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -2.9768    4.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -3.3728    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -2.0188    2.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373   -3.6208    1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    2.1371   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    0.5406   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    1.6807    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    3.0464   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    2.1154   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -0.9634   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.2470   -2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -0.0228   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    1.5064   -2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.3534   -3.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    0.9159   -3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    3.4920   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    3.0135   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    4.5949   -3.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    3.8257   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    4.1995   -4.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    2.7852   -4.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    1.3503   -5.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    2.7885   -5.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    2.2798   -7.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -0.8367    4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    0.5235    3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -0.1314    3.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -2.1650    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -0.7093    2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -1.8401    4.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873   -2.6312    4.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -4.2471    5.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -4.7872    3.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0
  8  9  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 11 13  1  0
 11  9  1  0
 24  3  1  0
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 18 19  1  0
 19 21  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
 21 22  1  0
 27 28  1  0
 13 14  1  1
 27 26  1  0
  3 34  1  6
 28  2  1  0
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  2  3  1  0
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  5  6  2  0
  2  1  1  0
  9 10  2  0
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  4 35  1  0
  4 36  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  1
  2 33  1  1
 26 60  1  0
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  1 30  1  0
  1 31  1  0
  1 32  1  0
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 14 40  1  0
 14 41  1  0
 29 65  1  0
 23 56  1  0
 12 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₆O₅

Average Mass

404.5470 Da

Monoisotopic Mass

404.25627 Da

IUPAC Name

(2S,5R,6S,7S,11R,14R,15R,16R)-5,16-dihydroxy-14-[(2R)-4-hydroxybutan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-9,17-dione

Traditional Name

(2S,5R,6S,7S,11R,14R,15R,16R)-5,16-dihydroxy-14-[(2R)-4-hydroxybutan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-9,17-dione

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C(C(=O)[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O

InChI Identifier

InChI=1S/C24H36O5/c1-12(8-10-25)14-5-6-15-19-18(27)11-16-13(2)17(26)7-9-23(16,3)20(19)21(28)22(29)24(14,15)4/h12-17,22,25-26,29H,5-11H2,1-4H3/t12-,13+,14-,15+,16+,17-,22+,23+,24-/m1/s1

InChI Key

XBVIDNCNJJHZCC-KJNNOELNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Taiwanofungus camphoratus	JEOL database	Huang, Y., et al, J. Nat. Prod. 77, 118 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Trihydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
3-alpha-hydroxysteroid
7-oxosteroid
Cyclohexenone
Cyclic alcohol
Ketone
Secondary alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.58	ALOGPS
logP	2.33	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.93	ChemAxon
pKa (Strongest Basic)	-0.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.12 m³·mol⁻¹	ChemAxon
Polarizability	45.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31128917

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76321122

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang, Y., et al. (2014). Huang, Y., et al, J. Nat. Prod. 77, 118 (2014). J. Nat. Prod..

Showing NP-Card for antcamphin A (NP0043069)

MOL for NP0043069 (antcamphin A)

3D MOL for NP0043069 (antcamphin A)

3D SDF for NP0043069 (antcamphin A)

3D-SDF for NP0043069 (antcamphin A)

PDB for NP0043069 (antcamphin A)

3D PDB for NP0043069 (antcamphin A)

SMILES for NP0043069 (antcamphin A)

INCHI for NP0043069 (antcamphin A)

Structure for NP0043069 (antcamphin A)

3D Structure for NP0043069 (antcamphin A)