NP-MRD: Showing NP-Card for antcamphin B (NP0043070)

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Record Information

Version

1.0

Created at

2021-06-21 00:34:29 UTC

Updated at

2021-06-30 00:18:32 UTC

NP-MRD ID

NP0043070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

antcamphin B

Provided By

JEOL Database JEOL Logo

Description

Antcamphin B belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. antcamphin B is found in Antrodia camphorata. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on Antcamphin B (PMID: 27466641) (PMID: 28506899) (PMID: 27253005) (PMID: 26389468).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102343D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102343D          

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M  END
> <DATABASE_ID>
NP0043070

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O4/c1-14(6-7-15(2)27)17-8-9-18-23-21(29)12-19-16(3)20(28)10-11-25(19,4)24(23)22(30)13-26(17,18)5/h14,16-19H,6-13H2,1-5H3/t14-,16+,17-,18+,19+,25+,26-/m1/s1

> <INCHI_KEY>
MRUYIXAKXOAVNW-XXTZWLNDSA-N

> <FORMULA>
C26H36O4

> <MOLECULAR_WEIGHT>
412.57

> <EXACT_MASS>
412.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.761465318406415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-5-oxohexan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9,17-trione

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.318378894666668

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.632474371316285

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.98847619912467

> <JCHEM_PKA_STRONGEST_BASIC>
-6.692300107574638

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
116.74859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-5-oxohexan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9,17-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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      -0.074  -6.175   5.007  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.786  -4.947   4.854  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.483  -4.541   5.783  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.730  -4.256   3.501  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.649  -3.034   3.437  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.684  -2.303   2.069  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.286  -3.225   1.004  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.303  -1.726   1.655  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.290  -0.796   2.746  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.150   0.249   2.023  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.210  -0.234   0.573  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.619   0.668  -0.568  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.243   0.442  -1.851  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.284  -0.710  -2.095  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.180  -0.922  -3.214  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.122  -1.623  -0.948  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.196  -0.853   0.368  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.335   0.197   0.306  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.677   1.311  -3.059  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.473   2.220  -3.406  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.088   0.472  -4.309  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.618   1.303  -5.474  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.733   2.215  -5.033  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.769   2.302  -5.690  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.458   3.070  -3.800  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.713   3.863  -3.425  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.958   2.137  -2.668  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.748   2.858  -1.342  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.490   1.844  -0.258  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.970   2.003   0.861  0.00  0.00           O+0
HETATM   31  H   UNK     0       0.046  -6.586   6.013  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.232  -6.929   4.278  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.123  -5.908   4.857  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.310  -3.963   3.329  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.020  -4.992   2.745  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.364  -2.326   4.225  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.672  -3.345   3.690  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.383  -1.467   2.200  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.556  -3.954   0.640  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.147  -3.775   1.399  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.655  -2.650   0.151  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.390  -2.571   1.532  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.895  -1.374   3.453  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.491  -0.286   3.322  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.143   0.302   2.482  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.691   1.241   2.104  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.959  -1.044   0.565  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.093  -2.055  -1.205  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.604  -2.444  -0.902  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.293  -0.280   0.071  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.166   0.958  -0.461  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.465   0.729   1.254  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.701   2.948  -4.189  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.123   2.783  -2.533  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.379   1.633  -3.767  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.250  -0.103  -4.710  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.854  -0.259  -4.014  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.829   1.915  -5.924  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.998   0.633  -6.253  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.687   3.798  -4.075  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.108   4.410  -4.289  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.500   4.609  -2.653  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.507   3.202  -3.061  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.764   1.403  -2.498  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.925   3.579  -1.371  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.654   3.399  -1.049  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2   34   35                                             
CONECT    5    6    4   36   37                                             
CONECT    6    8    5    7   38                                             
CONECT    7    6   39   40   41                                             
CONECT    8    9   17    6   42                                             
CONECT    9   10    8   43   44                                             
CONECT   10   11    9   45   46                                             
CONECT   11   12   10   47   17                                             
CONECT   12   11   29   13                                                  
CONECT   13   14   19   12                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   17   14   48   49                                             
CONECT   17    8   16   18   11                                             
CONECT   18   17   50   51   52                                             
CONECT   19   27   13   21   20                                             
CONECT   20   19   53   54   55                                             
CONECT   21   22   19   56   57                                             
CONECT   22   23   21   58   59                                             
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   27   26   60                                             
CONECT   26   25   61   62   63                                             
CONECT   27   19   28   64   25                                             
CONECT   28   27   29   65   66                                             
CONECT   29   28   12   30                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END

RDKit          3D

66 69  0  0  0  0  0  0  0  0999 V2000
   -0.0740   -6.1749    5.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -4.9470    4.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -4.5413    5.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -4.2559    3.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -3.0340    3.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -2.3031    2.0687 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2859   -3.2247    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -1.7260    1.6552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2901   -0.7962    2.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    0.2490    2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6188    0.6678   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    0.4420   -1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -0.7100   -2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -0.9218   -3.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3353    0.1971    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    1.3108   -3.0592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4729    2.2205   -3.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6178    1.3031   -5.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    2.2146   -5.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    2.3021   -5.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576    3.0704   -3.7999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7134    3.8632   -3.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    2.1374   -2.6685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7479    2.8585   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    1.8436   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    2.0034    0.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -6.5864    6.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -6.9294    4.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0198   -4.9923    2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -2.3264    4.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -3.3449    3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -1.4668    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -3.9541    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467   -3.7752    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -2.6504    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -2.5715    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949   -1.3744    3.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -0.2864    3.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.3024    2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    1.2410    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -1.0445    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -2.0548   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -2.4439   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -0.2799    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    0.9584   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    0.7288    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    2.9477   -4.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    2.7834   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    1.6326   -3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.1028   -4.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537   -0.2587   -4.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    1.9147   -5.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    0.6331   -6.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867    3.7982   -4.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076    4.4096   -4.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    4.6089   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073    3.2020   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    1.4029   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    3.5785   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539    3.3986   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8 17  1  0
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  6  5  1  0
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  4  2  1  0
  2  1  1  0
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  2  3  2  0
  6  7  1  0
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  9 43  1  0
  9 44  1  0
 16 48  1  0
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  6 38  1  1
  5 36  1  0
  5 37  1  0
  4 34  1  0
  4 35  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₄

Average Mass

412.5700 Da

Monoisotopic Mass

412.26136 Da

IUPAC Name

(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-5-oxohexan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9,17-trione

Traditional Name

(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-5-oxohexan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9,17-trione

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H36O4/c1-14(6-7-15(2)27)17-8-9-18-23-21(29)12-19-16(3)20(28)10-11-25(19,4)24(23)22(30)13-26(17,18)5/h14,16-19H,6-13H2,1-5H3/t14-,16+,17-,18+,19+,25+,26-/m1/s1

InChI Key

MRUYIXAKXOAVNW-XXTZWLNDSA-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 bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

24-oxosteroid
Bile acid, alcohol, or derivatives
3-oxosteroid
11-oxosteroid
Oxosteroid
3-oxo-5-alpha-steroid
7-oxosteroid
Cyclohexenone
Ketone
Cyclic ketone
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
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	3.88	ALOGPS
logP	4.32	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	18.99	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	116.75 m³·mol⁻¹	ChemAxon
Polarizability	47.76 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

31128918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73891057

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Li ZW, Kuang Y, Tang SN, Li K, Huang Y, Qiao X, Yu SW, Tzeng YM, Lo JY, Ye M: Hepatoprotective activities of Antrodia camphorata and its triterpenoid compounds against CCl4-induced liver injury in mice. J Ethnopharmacol. 2017 Jul 12;206:31-39. doi: 10.1016/j.jep.2017.05.020. Epub 2017 May 12. [PubMed:28506899 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Stomach (Gastric) Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389468 ]
Huang, Y., et al. (2014). Huang, Y., et al, J. Nat. Prod. 77, 118 (2014). J. Nat. Prod..

Showing NP-Card for antcamphin B (NP0043070)

MOL for NP0043070 (antcamphin B)

3D MOL for NP0043070 (antcamphin B)

3D SDF for NP0043070 (antcamphin B)

3D-SDF for NP0043070 (antcamphin B)

PDB for NP0043070 (antcamphin B)

3D PDB for NP0043070 (antcamphin B)

SMILES for NP0043070 (antcamphin B)

INCHI for NP0043070 (antcamphin B)

Structure for NP0043070 (antcamphin B)

3D Structure for NP0043070 (antcamphin B)