NP-MRD: Showing NP-Card for (1r,3e,5s,8e,12s,13r)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one (NP0231233)

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Record Information

Version

2.0

Created at

2022-09-06 11:59:47 UTC

Updated at

2022-09-06 11:59:48 UTC

NP-MRD ID

NP0231233

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3e,5s,8e,12s,13r)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one

Description

Not Available

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101093D          

 54 55  0  0  0  0            999 V2000
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   -1.8371    1.6624   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3367    0.6270   -3.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202101093D          

 54 55  0  0  0  0            999 V2000
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   -4.6497   -3.1915   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   -4.7334   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -3.0318   -2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -4.7715   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -3.0336   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -5.2753   -3.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -6.0963   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -5.2173   -3.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -3.2464   -3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -1.4570   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -1.9660   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    0.2204   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -0.8615   -2.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -1.1922   -5.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.3529   -5.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -1.7855   -4.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    1.8096   -3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  8  9  1  0  0  0  0
 21 22  1  0  0  0  0
 13 11  1  0  0  0  0
 22  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6  7  1  0  0  0  0
 22 24  1  6  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 20 19  1  0  0  0  0
  2  1  2  3  0  0  0
 19 17  2  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 18 17  1  0  0  0  0
  3  4  2  0  0  0  0
 17 16  1  0  0  0  0
 13 14  1  0  0  0  0
 16 15  1  0  0  0  0
 10 33  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 19 46  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 13 37  1  1  0  0  0
  6 27  1  6  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  6  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 24 54  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])\C(=C([H])/C([H])([H])[C@@]2([H])C(=C([H])[H])C(=O)O[C@]([H])(C2([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-13-6-5-11-20(4,23)18-12-16(15(3)19(22)24-18)9-8-14(2)17(21)10-7-13/h6,8,16-18,21,23H,3,5,7,9-12H2,1-2,4H3/b13-6-,14-8-/t16-,17+,18-,20+/m1/s1

> <INCHI_KEY>
ASSMVNDLURCOIV-GCCCRHBVSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.282426869852415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3Z,5S,8Z,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.335442111

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.359958247684183

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.021508301460926

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3291529948909213

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
96.09659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3Z,5S,8Z,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
   -2.7787    2.6017   -1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    1.6624   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    1.9245   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    2.5977   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    1.3826   -1.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    0.6270   -3.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7896   -0.3624   -2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898    0.3932   -2.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1435   -0.5458   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -1.0029   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378   -2.2615   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -2.4804    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -3.5447   -0.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9774   -3.5536   -1.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -3.7946   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -3.8804   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -3.9566   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -5.2033   -3.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -3.0414   -2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -1.7606   -1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -0.5802   -2.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    0.0308   -3.6032 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5678   -0.8853   -4.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    1.1635   -4.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    3.5088   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    2.4910   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    1.3522   -3.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -1.0060   -3.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -1.0000   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.7036   -3.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094   -0.0263   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.3943   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -0.1862    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -1.5400    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -3.0626    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -3.0256    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -4.4009   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6497   -3.1915   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   -4.7334   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -3.0318   -2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -4.7715   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -3.0336   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -5.2753   -3.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -6.0963   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -5.2173   -3.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -3.2464   -3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -1.4570   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -1.9660   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    0.2204   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -0.8615   -2.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -1.1922   -5.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.3529   -5.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -1.7855   -4.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    1.8096   -3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  7  8  1  0
  8  2  1  0
  2  3  1  0
  3  5  1  0
  8  9  1  0
 21 22  1  0
 13 11  1  0
 22  6  1  0
  9 10  1  0
 10 11  2  0
  6  7  1  0
 22 24  1  6
 21 20  1  0
 22 23  1  0
 20 19  1  0
  2  1  2  3
 19 17  2  0
 11 12  1  0
 13 15  1  0
 18 17  1  0
  3  4  2  0
 17 16  1  0
 13 14  1  0
 16 15  1  0
 10 33  1  0
 21 49  1  0
 21 50  1  0
 20 47  1  0
 20 48  1  0
 19 46  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 16 41  1  0
 16 42  1  0
 15 39  1  0
 15 40  1  0
 13 37  1  1
  6 27  1  6
  7 28  1  0
  7 29  1  0
  8 30  1  6
  9 31  1  0
  9 32  1  0
 24 54  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
  1 25  1  0
  1 26  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 14 38  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.779   2.602  -1.639  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.837   1.662  -1.839  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.491   1.925  -1.272  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.321   2.598  -0.263  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.552   1.383  -1.945  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.337   0.627  -3.161  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.790  -0.362  -2.921  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.090   0.393  -2.615  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.143  -0.546  -1.971  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.814  -1.003  -0.570  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.638  -2.261  -0.112  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.333  -2.480   1.352  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.740  -3.545  -0.919  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.977  -3.554  -1.632  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.604  -3.795  -1.920  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.218  -3.880  -1.270  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.912  -3.957  -2.280  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.929  -5.203  -3.131  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.895  -3.041  -2.413  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.090  -1.761  -1.650  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.595  -0.580  -2.489  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.706   0.031  -3.603  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.568  -0.885  -4.822  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.479   1.163  -4.090  0.00  0.00           O+0
HETATM   25  H   UNK     0      -2.569   3.509  -1.076  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.785   2.491  -2.028  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.031   1.352  -3.929  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.953  -1.006  -3.791  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.543  -1.000  -2.073  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.499   0.704  -3.588  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.109  -0.026  -1.926  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.300  -1.394  -2.644  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.734  -0.186   0.150  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.240  -1.540   1.905  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.134  -3.063   1.820  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.391  -3.026   1.471  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.788  -4.401  -0.235  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.650  -3.192  -1.030  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.821  -4.733  -2.448  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.616  -3.032  -2.705  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.176  -4.771  -0.631  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.069  -3.034  -0.597  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.834  -5.275  -3.744  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.891  -6.096  -2.498  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.071  -5.217  -3.810  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.684  -3.246  -3.138  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.208  -1.457  -1.086  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.860  -1.966  -0.893  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.864   0.220  -1.785  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.559  -0.862  -2.938  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.553  -1.192  -5.192  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.085  -0.353  -5.650  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.985  -1.786  -4.618  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.520   1.810  -3.359  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    8    3    1                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6    5   22    7   27                                             
CONECT    7    8    6   28   29                                             
CONECT    8    7    2    9   30                                             
CONECT    9    8   10   31   32                                             
CONECT   10    9   11   33                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11   34   35   36                                             
CONECT   13   11   15   14   37                                             
CONECT   14   13   38                                                       
CONECT   15   13   16   39   40                                             
CONECT   16   17   15   41   42                                             
CONECT   17   19   18   16                                                  
CONECT   18   17   43   44   45                                             
CONECT   19   20   17   46                                                  
CONECT   20   21   19   47   48                                             
CONECT   21   22   20   49   50                                             
CONECT   22   21    6   24   23                                             
CONECT   23   22   51   52   53                                             
CONECT   24   22   54                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    6                                                            
CONECT   28    7                                                            
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

RDKit          3D

54 55  0  0  0  0  0  0  0  0999 V2000
   -2.7787    2.6017   -1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    1.6624   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    1.9245   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    2.5977   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    1.3826   -1.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    0.6270   -3.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7896   -0.3624   -2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898    0.3932   -2.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1435   -0.5458   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -1.0029   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378   -2.2615   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -2.4804    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -3.5447   -0.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9119   -3.9566   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -5.2033   -3.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -3.0414   -2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -1.7606   -1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -0.5802   -2.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    0.0308   -3.6032 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5678   -0.8853   -4.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    1.1635   -4.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    3.5088   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    2.4910   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    1.3522   -3.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -1.0060   -3.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -1.0000   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.7036   -3.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094   -0.0263   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.3943   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -0.1862    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -1.5400    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -3.0626    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -3.0256    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -4.4009   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6497   -3.1915   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   -4.7334   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -3.0318   -2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -4.7715   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -3.0336   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -5.2753   -3.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -6.0963   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -5.2173   -3.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -3.2464   -3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -1.4570   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -1.9660   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    0.2204   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -0.8615   -2.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -1.1922   -5.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.3529   -5.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -1.7855   -4.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    1.8096   -3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  7  8  1  0
  8  2  1  0
  2  3  1  0
  3  5  1  0
  8  9  1  0
 21 22  1  0
 13 11  1  0
 22  6  1  0
  9 10  1  0
 10 11  2  0
  6  7  1  0
 22 24  1  6
 21 20  1  0
 22 23  1  0
 20 19  1  0
  2  1  2  3
 19 17  2  0
 11 12  1  0
 13 15  1  0
 18 17  1  0
  3  4  2  0
 17 16  1  0
 13 14  1  0
 16 15  1  0
 10 33  1  0
 21 49  1  0
 21 50  1  0
 20 47  1  0
 20 48  1  0
 19 46  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 16 41  1  0
 16 42  1  0
 15 39  1  0
 15 40  1  0
 13 37  1  1
  6 27  1  6
  7 28  1  0
  7 29  1  0
  8 30  1  6
  9 31  1  0
  9 32  1  0
 24 54  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
  1 25  1  0
  1 26  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 14 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₄

Average Mass

334.4560 Da

Monoisotopic Mass

334.21441 Da

IUPAC Name

(1R,3Z,5S,8Z,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one

Traditional Name

(1R,3Z,5S,8Z,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])\C(=C([H])/C([H])([H])[C@@]2([H])C(=C([H])[H])C(=O)O[C@]([H])(C2([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H30O4/c1-13-6-5-11-20(4,23)18-12-16(15(3)19(22)24-18)9-8-14(2)17(21)10-7-13/h6,8,16-18,21,23H,3,5,7,9-12H2,1-2,4H3/b13-6-,14-8-/t16-,17+,18-,20+/m1/s1

InChI Key

ASSMVNDLURCOIV-GCCCRHBVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	3.1	ALOGPS
logP	3.34	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.02	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	96.1 m³·mol⁻¹	ChemAxon
Polarizability	37.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3e,5s,8e,12s,13r)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one (NP0231233)

MOL for NP0231233 ((1r,3e,5s,8e,12s,13r)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one)

3D MOL for NP0231233 ((1r,3e,5s,8e,12s,13r)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one)

3D SDF for NP0231233 ((1r,3e,5s,8e,12s,13r)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one)

3D-SDF for NP0231233 ((1r,3e,5s,8e,12s,13r)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one)

PDB for NP0231233 ((1r,3e,5s,8e,12s,13r)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one)

3D PDB for NP0231233 ((1r,3e,5s,8e,12s,13r)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one)

SMILES for NP0231233 ((1r,3e,5s,8e,12s,13r)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one)

INCHI for NP0231233 ((1r,3e,5s,8e,12s,13r)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one)

Structure for NP0231233 ((1r,3e,5s,8e,12s,13r)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one)

3D Structure for NP0231233 ((1r,3e,5s,8e,12s,13r)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one)