NP-MRD: Showing NP-Card for CJ-16367 (NP0025611)

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Record Information

Version

1.0

Created at

2021-06-19 17:41:16 UTC

Updated at

2021-06-29 23:50:40 UTC

NP-MRD ID

NP0025611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CJ-16367

Provided By

JEOL Database JEOL Logo

Description

CJ-16367 is found in fungus CL39457. It was first documented in 2001 (Sugie, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119413D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119413D          

 63 66  0  0  0  0            999 V2000
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    0.4945   -2.3568   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -3.0235    0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -2.8015   -1.6148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -4.1370   -1.9755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0626   -3.9268   -3.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4906   -2.4437   -3.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7234   -2.2598   -2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -3.0561   -1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -1.0607   -2.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1097    1.4420    6.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    2.3966    5.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    0.9220    6.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -0.1164    5.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -2.9907    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161   -2.7616    4.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -2.5547    3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -1.0313    3.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -1.5040    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    1.3591    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.3912    3.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979   -0.0664    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    1.6438    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    0.3218    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817    2.0127    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    1.7954    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    1.2415    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -1.0921    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -4.5842   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -4.7472   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -4.0834   -4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -4.6299   -3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -2.0968   -4.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -1.0623   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
 24  3  1  0  0  0  0
  9  8  1  0  0  0  0
  8 21  1  0  0  0  0
 14 21  1  0  0  0  0
 22  5  1  0  0  0  0
 13 11  2  0  0  0  0
  3 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
  5  4  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  4  3  1  0  0  0  0
 14 15  1  0  0  0  0
 24 22  1  0  0  0  0
 17 18  1  0  0  0  0
 14 16  1  0  0  0  0
 21 20  1  0  0  0  0
 27 28  1  0  0  0  0
 30 28  1  0  0  0  0
 20 19  1  0  0  0  0
 28 29  2  0  0  0  0
 19 17  1  0  0  0  0
  3  2  1  0  0  0  0
 17 16  1  0  0  0  0
 22 23  2  0  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
  4 34  1  0  0  0  0
 13 43  1  0  0  0  0
  9 36  1  0  0  0  0
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 21 57  1  0  0  0  0
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 27 62  1  0  0  0  0
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 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
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 12 40  1  0  0  0  0
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 30 63  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])C([H])([H])C([H])([H])N2C(=O)C(=C([H])[C@]12OC([H])([H])[H])C(=O)[C@]1([H])[C@]([H])(C(=C([H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO5/c1-13-6-7-17-19(15(3)14(2)11-23(17,4)10-13)20(26)16-12-24(30-5)18(22(28)29)8-9-25(24)21(16)27/h11-13,15,17-19H,6-10H2,1-5H3,(H,28,29)/t13-,15-,17+,18-,19+,23-,24-/m0/s1

> <INCHI_KEY>
GWQCDLPQPNXPCV-AGPFASIESA-N

> <FORMULA>
C24H33NO5

> <MOLECULAR_WEIGHT>
415.53

> <EXACT_MASS>
415.235873167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.50179565829835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,7aS)-6-[(1R,2R,4aR,6S,8aR)-2,3,4a,6-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-7a-methoxy-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-1-carboxylic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.8808020653333313

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.911811416136179

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6459368886773186

> <JCHEM_POLAR_SURFACE_AREA>
83.91000000000001

> <JCHEM_REFRACTIVITY>
113.90499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,7aS)-6-[(1R,2R,4aR,6S,8aR)-2,3,4a,6-tetramethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-7a-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.5797   -0.4973   -4.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -1.5758   -3.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -1.7818   -2.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -0.6341   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -0.9225   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    0.0517    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    1.1634    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -0.3320    2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    0.6058    3.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    0.2513    3.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    0.5681    4.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    1.3741    5.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -0.1098    4.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -0.8871    3.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -2.3789    3.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -0.7648    2.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    0.6237    2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7652    0.6473    2.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    1.0102    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    0.9918    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -0.3784    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -2.3568   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -3.0235    0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -2.8015   -1.6148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -4.1370   -1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -3.9268   -3.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -2.4437   -3.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -2.2598   -2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -3.0561   -1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -1.0607   -2.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -0.5825   -4.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.5234   -5.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7015    0.3436   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -1.3331    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    1.6447    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    0.9890    4.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -0.7320    4.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    0.2328    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    1.4420    6.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    2.3966    5.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    0.9220    6.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -0.1164    5.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -2.9907    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161   -2.7616    4.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -2.5547    3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -1.0313    3.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -1.5040    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    1.3591    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.3912    3.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979   -0.0664    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    1.6438    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    0.3218    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817    2.0127    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    1.7954    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    1.2415    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -1.0921    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -4.5842   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -4.7472   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -4.0834   -4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -4.6299   -3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -2.0968   -4.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -1.0623   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0
 11  9  1  0
  6  7  2  0
  6  5  1  0
 24  3  1  0
  9  8  1  0
  8 21  1  0
 14 21  1  0
 22  5  1  0
 13 11  2  0
  3 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
  5  4  2  0
  9 10  1  0
 11 12  1  0
  4  3  1  0
 14 15  1  0
 24 22  1  0
 17 18  1  0
 14 16  1  0
 21 20  1  0
 27 28  1  0
 30 28  1  0
 20 19  1  0
 28 29  2  0
 19 17  1  0
  3  2  1  0
 17 16  1  0
 22 23  2  0
 13 14  1  0
  2  1  1  0
  4 34  1  0
 13 43  1  0
  9 36  1  0
  8 35  1  0
 21 57  1  0
 20 55  1  0
 20 56  1  0
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 17 49  1  0
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 16 48  1  0
 27 62  1  0
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 25 58  1  0
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 12 40  1  0
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 15 44  1  0
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 18 50  1  0
 18 51  1  0
 18 52  1  0
 30 63  1  0
  1 31  1  0
  1 32  1  0
  1 33  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       0.580  -0.497  -4.358  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.777  -1.576  -3.454  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.265  -1.782  -2.499  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.334  -0.634  -1.551  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.155  -0.923  -0.333  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.237   0.052   0.775  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.277   1.163   0.622  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.974  -0.332   2.063  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.590   0.606   3.248  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.827   0.251   3.735  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.595   0.568   4.398  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.262   1.374   5.627  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.757  -0.110   4.329  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.232  -0.887   3.115  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.925  -2.379   3.379  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.771  -0.765   2.952  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.245   0.624   2.508  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.765   0.647   2.347  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.562   1.010   1.198  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.046   0.992   1.345  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.508  -0.378   1.830  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.495  -2.357  -0.347  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.843  -3.023   0.608  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.217  -2.801  -1.615  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.188  -4.137  -1.976  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.063  -3.927  -3.212  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.491  -2.444  -3.132  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.723  -2.260  -2.293  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.211  -3.056  -1.510  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.304  -1.061  -2.499  0.00  0.00           O+0
HETATM   31  H   UNK     0      -0.368  -0.583  -4.894  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.389  -0.523  -5.093  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.632   0.463  -3.838  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.702   0.344  -1.831  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.617  -1.333   2.329  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.560   1.645   2.893  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.197   0.989   4.454  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.846  -0.732   4.218  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.542   0.233   2.906  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.110   1.442   6.317  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.988   2.397   5.347  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.429   0.922   6.173  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.420  -0.116   5.193  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.167  -2.991   2.502  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.516  -2.762   4.220  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.873  -2.555   3.627  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.271  -1.031   3.894  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.110  -1.504   2.212  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.980   1.359   3.279  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.259   0.391   3.291  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.098  -0.066   1.586  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.108   1.644   2.050  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.859   0.322   0.396  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.882   2.013   0.889  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.755   1.795   2.031  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.606   1.242   0.373  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.723  -1.092   1.023  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.745  -4.584  -1.146  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.695  -4.747  -2.186  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.459  -4.083  -4.115  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.901  -4.630  -3.244  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.722  -2.097  -4.144  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.090  -1.062  -1.910  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3   24   27    4    2                                             
CONECT    4    5    3   34                                                  
CONECT    5    6   22    4                                                  
CONECT    6    8    7    5                                                  
CONECT    7    6                                                            
CONECT    8    6    9   21   35                                             
CONECT    9   11    8   10   36                                             
CONECT   10    9   37   38   39                                             
CONECT   11    9   13   12                                                  
CONECT   12   11   40   41   42                                             
CONECT   13   11   14   43                                                  
CONECT   14   21   15   16   13                                             
CONECT   15   14   44   45   46                                             
CONECT   16   14   17   47   48                                             
CONECT   17   18   19   16   49                                             
CONECT   18   17   50   51   52                                             
CONECT   19   20   17   53   54                                             
CONECT   20   21   19   55   56                                             
CONECT   21    8   14   20   57                                             
CONECT   22    5   24   23                                                  
CONECT   23   22                                                            
CONECT   24    3   25   22                                                  
CONECT   25   26   24   58   59                                             
CONECT   26   27   25   60   61                                             
CONECT   27    3   26   28   62                                             
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   63                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   30                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

RDKit          3D

63 66  0  0  0  0  0  0  0  0999 V2000
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    0.6322    0.4632   -3.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6170   -1.3331    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    1.6447    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    0.9890    4.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -0.7320    4.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    0.2328    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    1.4420    6.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    2.3966    5.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    0.9220    6.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -0.1164    5.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -2.9907    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161   -2.7616    4.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -2.5547    3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -1.0313    3.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -1.5040    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    1.3591    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.3912    3.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979   -0.0664    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    1.6438    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    0.3218    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817    2.0127    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    1.7954    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    1.2415    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -1.0921    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -4.5842   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -4.7472   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -4.0834   -4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -4.6299   -3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -2.0968   -4.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -1.0623   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0
 11  9  1  0
  6  7  2  0
  6  5  1  0
 24  3  1  0
  9  8  1  0
  8 21  1  0
 14 21  1  0
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 13 11  2  0
  3 27  1  0
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 26 25  1  0
 25 24  1  0
  5  4  2  0
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  4  3  1  0
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 17 18  1  0
 14 16  1  0
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 27 28  1  0
 30 28  1  0
 20 19  1  0
 28 29  2  0
 19 17  1  0
  3  2  1  0
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  2  1  1  0
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 13 43  1  0
  9 36  1  0
  8 35  1  0
 21 57  1  0
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 15 44  1  0
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 15 46  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 30 63  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₃NO₅

Average Mass

415.5300 Da

Monoisotopic Mass

415.23587 Da

IUPAC Name

(1R,7aS)-6-[(1R,2R,4aR,6S,8aR)-2,3,4a,6-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-7a-methoxy-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-1-carboxylic acid

Traditional Name

(1R,7aS)-6-[(1R,2R,4aR,6S,8aR)-2,3,4a,6-tetramethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-7a-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1([H])C([H])([H])C([H])([H])N2C(=O)C(=C([H])[C@]12OC([H])([H])[H])C(=O)[C@]1([H])[C@]([H])(C(=C([H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H33NO5/c1-13-6-7-17-19(15(3)14(2)11-23(17,4)10-13)20(26)16-12-24(30-5)18(22(28)29)8-9-25(24)21(16)27/h11-13,15,17-19H,6-10H2,1-5H3,(H,28,29)/t13-,15-,17+,18-,19+,23-,24-/m0/s1

InChI Key

GWQCDLPQPNXPCV-AGPFASIESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
fungus CL39457	JEOL database	Sugie, Y., et al, J. Antibiotics 54, 917 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.23	ALOGPS
logP	3.88	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	-0.65	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.9 m³·mol⁻¹	ChemAxon
Polarizability	45.5 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

Not Available

References

General References

Sugie, Y., et al. (2001). Sugie, Y., et al, J. Antibiotics 54, 917 (2001). J. Antibiotics.

Showing NP-Card for CJ-16367 (NP0025611)

MOL for NP0025611 (CJ-16367)

3D MOL for NP0025611 (CJ-16367)

3D SDF for NP0025611 (CJ-16367)

3D-SDF for NP0025611 (CJ-16367)

PDB for NP0025611 (CJ-16367)

3D PDB for NP0025611 (CJ-16367)

SMILES for NP0025611 (CJ-16367)

INCHI for NP0025611 (CJ-16367)

Structure for NP0025611 (CJ-16367)

3D Structure for NP0025611 (CJ-16367)