NP-MRD: Showing NP-Card for 4-epi-scopadulcic acid B. Scopadulcic acid C (NP0026513)

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Record Information

Version

2.0

Created at

2021-06-19 18:22:07 UTC

Updated at

2021-06-29 23:52:05 UTC

NP-MRD ID

NP0026513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-epi-scopadulcic acid B. Scopadulcic acid C

Provided By

JEOL Database JEOL Logo

Description

4-epi-scopadulcic acid B. Scopadulcic acid C is found in Scoparia dulcis. 4-epi-scopadulcic acid B. Scopadulcic acid C was first documented in 2003 (Ahsan, M., et al.). Based on a literature review very few articles have been published on 4-epi-Scopadulcic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120223D          

 66 70  0  0  0  0            999 V2000
   -0.2218   -2.2048   -5.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -1.9772   -4.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1758   -3.2475   -3.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1025   -2.7643   -1.8155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1917   -1.2053   -1.8741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6319   -0.9919   -3.3443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2547   -0.5947   -1.7300 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2848   -1.1982   -2.7040 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6872   -1.4347   -4.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -1.2523   -5.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.6980   -0.2966 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8560   -0.1188    0.7659 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8077    1.3135    0.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    1.9970    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    1.5030    1.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243    3.4648    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5025    5.7028    1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6480   -3.8946   -3.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0269   -3.2406   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1893    7.3239    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    5.8284    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    3.3860    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4934   -1.2080    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0  0  0  0
  5  6  1  0  0  0  0
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 32 64  1  0  0  0  0
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  4 38  1  0  0  0  0
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  1 33  1  0  0  0  0
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 27 57  1  0  0  0  0
M  END

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192120223D          

 66 70  0  0  0  0            999 V2000
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    1.6872   -1.4347   -4.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -1.2523   -5.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.6980   -0.2966 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8560   -0.1188    0.7659 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8077    1.3135    0.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    1.9970    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5934    3.9047    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6362   -0.5781    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    0.3724    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -1.2080    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -2.2821   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -1.0392   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    1.5103   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    1.0273   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    1.4966   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  2  1  0  0  0  0
  2  6  1  0  0  0  0
  9  8  1  0  0  0  0
 29 30  1  0  0  0  0
 28 23  1  0  0  0  0
 23 22  1  0  0  0  0
 31 32  1  6  0  0  0
 31 30  1  0  0  0  0
  7 42  1  6  0  0  0
  5 31  1  0  0  0  0
 31 22  1  0  0  0  0
  5  4  1  1  0  0  0
 18 19  2  0  0  0  0
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 21 16  1  0  0  0  0
 23 24  1  0  0  0  0
 16 17  2  0  0  0  0
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 29 28  1  0  0  0  0
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 11  7  1  0  0  0  0
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  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 17 18  1  0  0  0  0
  2  1  1  6  0  0  0
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  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])[C@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[C@@]1([H])C([H])([H])C(=O)[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,21-,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
DQBAMWXMUCSBLO-REJOQRBRSA-N

> <FORMULA>
C27H34O5

> <MOLECULAR_WEIGHT>
438.564

> <EXACT_MASS>
438.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.96928665759809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,7R,8R,10S,13S)-8-(benzoyloxy)-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadecane-6-carboxylic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
5.687756289333333

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.947966345179704

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.233314266855587

> <JCHEM_PKA_STRONGEST_BASIC>
-6.796850871870616

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
119.6203

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,7R,8R,10S,13S)-8-(benzoyloxy)-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadecane-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
   -0.2218   -2.2048   -5.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -1.9772   -4.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1758   -3.2475   -3.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1917   -1.2053   -1.8741 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2547   -0.5947   -1.7300 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2848   -1.1982   -2.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -1.4347   -4.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -1.2523   -5.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.6980   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -0.1188    0.7659 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8077    1.3135    0.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5716   -0.7234    0.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5175   -0.4061    1.8618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9929   -1.1455    3.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6557    5.8284    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4934   -1.2080    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -2.2821   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9945    1.0273   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    1.4966   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
  5  6  1  0
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  9  2  1  0
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 29 30  1  0
 28 23  1  0
 23 22  1  0
 31 32  1  6
 31 30  1  0
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 31 22  1  0
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 18 19  2  0
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 16 17  2  0
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 29 28  1  0
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  1 35  1  0
 27 57  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.222  -2.205  -5.534  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.255  -1.977  -4.104  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.176  -3.248  -3.250  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.103  -2.764  -1.815  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.192  -1.205  -1.874  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.632  -0.992  -3.344  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.255  -0.595  -1.730  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.285  -1.198  -2.704  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.687  -1.435  -4.075  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.352  -1.252  -5.094  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.798  -0.698  -0.297  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.856  -0.119   0.766  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.808   1.313   0.650  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.840   1.997   1.208  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.823   1.503   1.738  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.624   3.465   1.094  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.659   4.317   1.503  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.502   5.703   1.430  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.311   6.245   0.951  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.274   5.404   0.547  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.428   4.018   0.618  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.572  -0.723   0.638  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.518  -0.406   1.862  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.993  -1.145   3.129  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.635   1.083   2.215  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.484   1.867   1.821  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.693   1.525   3.070  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.946  -0.969   1.636  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.530  -0.691   0.258  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.599  -1.200  -0.835  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.187  -0.538  -0.809  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.407   0.950  -1.204  0.00  0.00           C+0
HETATM   33  H   UNK     0      -0.185  -1.277  -6.116  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.254  -2.571  -5.558  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.407  -2.942  -6.046  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.648  -3.895  -3.576  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.093  -3.845  -3.295  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.673  -3.121  -1.131  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.027  -3.241  -1.488  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.688  -1.243  -3.490  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.478   0.039  -3.683  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.203   0.470  -1.988  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.673  -2.156  -2.339  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.138  -0.517  -2.805  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.765  -0.182  -0.259  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.003  -1.746  -0.046  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.264  -0.382   1.748  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.593   3.905   1.881  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.311   6.358   1.746  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.189   7.324   0.893  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.656   5.828   0.174  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.397   3.386   0.301  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.415  -1.812   0.718  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.005  -0.815   3.432  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.940  -2.228   2.965  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.657  -0.972   3.985  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.914   2.471   3.205  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.935  -2.059   1.772  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.636  -0.578   2.395  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.751   0.372   0.130  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.493  -1.208   0.173  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.532  -2.282  -0.702  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.085  -1.039  -1.804  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.957   1.510  -0.452  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.994   1.027  -2.127  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.482   1.497  -1.387  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    9    6    3    1                                             
CONECT    3    2    4   36   37                                             
CONECT    4    5    3   38   39                                             
CONECT    5    6   31    4    7                                             
CONECT    6    5    2   40   41                                             
CONECT    7    8   42   11    5                                             
CONECT    8    7    9   43   44                                             
CONECT    9    2    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12    7   45   46                                             
CONECT   12   13   22   11   47                                             
CONECT   13   12   14                                                       
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   21   17   14                                                  
CONECT   17   16   18   48                                                  
CONECT   18   19   17   49                                                  
CONECT   19   18   20   50                                                  
CONECT   20   21   19   51                                                  
CONECT   21   20   16   52                                                  
CONECT   22   23   31   12   53                                             
CONECT   23   28   22   25   24                                             
CONECT   24   23   54   55   56                                             
CONECT   25   23   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   57                                                       
CONECT   28   23   29   58   59                                             
CONECT   29   30   28   60   61                                             
CONECT   30   29   31   62   63                                             
CONECT   31   32   30    5   22                                             
CONECT   32   31   64   65   66                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END

RDKit          3D

66 70  0  0  0  0  0  0  0  0999 V2000
   -0.2218   -2.2048   -5.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0
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  4 38  1  0
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  3 36  1  0
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  1 33  1  0
  1 34  1  0
  1 35  1  0
 27 57  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,2S,6S,7R,8R,10S,13S)-8-(Benzoyloxy)-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.0,.0,]hexadecane-6-carboxylate	Generator

Chemical Formula

C₂₇H₃₄O₅

Average Mass

438.5640 Da

Monoisotopic Mass

438.24062 Da

IUPAC Name

(1S,2S,6S,7R,8R,10S,13S)-8-(benzoyloxy)-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadecane-6-carboxylic acid

Traditional Name

(1S,2S,6S,7R,8R,10S,13S)-8-(benzoyloxy)-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadecane-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])[C@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[C@@]1([H])C([H])([H])C(=O)[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21C3([H])[H]

InChI Identifier

InChI=1S/C27H34O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,21-,24-,25-,26-,27-/m0/s1

InChI Key

DQBAMWXMUCSBLO-REJOQRBRSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scoparia dulcis	JEOL database	Ahsan, M., et al, J. Nat. Prod. 66, 958 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	4.69	ALOGPS
logP	5.69	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119.62 m³·mol⁻¹	ChemAxon
Polarizability	47.97 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10282284

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21672083

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ahsan, M., et al. (2003). Ahsan, M., et al, J. Nat. Prod. 66, 958 (2003). J. Nat. Prod..

Showing NP-Card for 4-epi-scopadulcic acid B. Scopadulcic acid C (NP0026513)

MOL for NP0026513 (4-epi-scopadulcic acid B. Scopadulcic acid C)

3D MOL for NP0026513 (4-epi-scopadulcic acid B. Scopadulcic acid C)

3D SDF for NP0026513 (4-epi-scopadulcic acid B. Scopadulcic acid C)

3D-SDF for NP0026513 (4-epi-scopadulcic acid B. Scopadulcic acid C)

PDB for NP0026513 (4-epi-scopadulcic acid B. Scopadulcic acid C)

3D PDB for NP0026513 (4-epi-scopadulcic acid B. Scopadulcic acid C)

SMILES for NP0026513 (4-epi-scopadulcic acid B. Scopadulcic acid C)

INCHI for NP0026513 (4-epi-scopadulcic acid B. Scopadulcic acid C)

Structure for NP0026513 (4-epi-scopadulcic acid B. Scopadulcic acid C)

3D Structure for NP0026513 (4-epi-scopadulcic acid B. Scopadulcic acid C)