NP-MRD: Showing NP-Card for cespitularin R (NP0039499)

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Record Information

Version

2.0

Created at

2021-06-20 21:54:45 UTC

Updated at

2021-06-30 00:12:52 UTC

NP-MRD ID

NP0039499

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cespitularin R

Provided By

JEOL Database JEOL Logo

Description

Cespitularin R belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. cespitularin R is found in Cespitularia hypotentaculata. cespitularin R was first documented in 2010 (Cheng, S.-Y., et al.). Based on a literature review very few articles have been published on Cespitularin R.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123543D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202123543D          

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   -0.8678   -2.6475    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -1.8973    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -3.6566    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -3.4182    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968   -3.6789   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -4.6829   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    0.8150    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -0.7950    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    1.4706    3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    1.2811    3.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.1499    3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    1.5430    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    0.8924   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    5.0525   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    4.8155   -3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    4.5069   -2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -0.6256   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    0.8110   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 17 18  1  0  0  0  0
 11 10  1  0  0  0  0
 19 20  1  0  0  0  0
 12  8  1  0  0  0  0
 20 25  1  0  0  0  0
 12 13  1  0  0  0  0
 25  2  1  0  0  0  0
  8  7  1  0  0  0  0
  2  3  1  0  0  0  0
  7  6  1  0  0  0  0
  5  4  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  2  3  0  0  0
  5 13  1  0  0  0  0
  5 32  1  1  0  0  0
 10  9  1  0  0  0  0
 13 14  1  1  0  0  0
 11 16  1  0  0  0  0
 13 15  1  0  0  0  0
 20 21  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
  9  8  2  0  0  0  0
 22 24  2  0  0  0  0
 17 19  2  0  0  0  0
 22 23  1  0  0  0  0
  9 37  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 19 49  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 50  1  6  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  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
M  END
> <DATABASE_ID>
NP0039499

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C([H])([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C3=C([H])OC(=C3C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])\C(=C([H])/[C@@]([H])(OC(=O)C([H])([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O3/c1-14-6-8-18-9-7-17-13-24-20(21(17)22(18,4)5)12-15(2)11-19(10-14)25-16(3)23/h11,13,18-19H,1,6-10,12H2,2-5H3/b15-11-/t18-,19+/m1/s1

> <INCHI_KEY>
OTDZWOQMWWVNRG-KYQKOBIMSA-N

> <FORMULA>
C22H30O3

> <MOLECULAR_WEIGHT>
342.479

> <EXACT_MASS>
342.219494826

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.98913177419463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z,5S,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.0^{13,16}]heptadeca-1(16),3,13-trien-5-yl acetate

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
4.952159239

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7388236632446024

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
100.8941

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5S,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.0^{13,16}]heptadeca-1(16),3,13-trien-5-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.7610    0.1238   -3.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -0.1894   -2.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -1.0011   -3.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -2.4369   -2.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -3.0767   -2.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8534   -2.9882   -3.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -1.6793   -3.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -0.9017   -2.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    0.3502   -2.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.7719   -0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -0.2084   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -1.2939   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -2.6471   -0.9052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4090   -2.7093    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -3.6662   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    0.1188    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    0.7164    1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    0.8385    2.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    1.1395    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    1.1760   -0.8325 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9332    2.5476   -1.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    3.0133   -2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602    4.4407   -2.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    2.3919   -3.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.2730   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -0.1956   -4.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    0.7119   -3.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.4416   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -1.0507   -4.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -3.0702   -3.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -2.5455   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -4.1483   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -3.8066   -3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -3.1984   -4.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -1.9028   -3.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -1.0518   -4.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686    1.0558   -2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -2.6475    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -1.8973    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -3.6566    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -3.4182    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968   -3.6789   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -4.6829   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    0.8150    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -0.7950    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    1.4706    3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    1.2811    3.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.1499    3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    1.5430    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    0.8924   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    5.0525   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    4.8155   -3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    4.5069   -2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -0.6256   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    0.8110   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0
 17 18  1  0
 11 10  1  0
 19 20  1  0
 12  8  1  0
 20 25  1  0
 12 13  1  0
 25  2  1  0
  8  7  1  0
  2  3  1  0
  7  6  1  0
  5  4  1  0
  3  4  1  0
  6  5  1  0
  2  1  2  3
  5 13  1  0
  5 32  1  1
 10  9  1  0
 13 14  1  1
 11 16  1  0
 13 15  1  0
 20 21  1  0
 16 17  1  0
 21 22  1  0
  9  8  2  0
 22 24  2  0
 17 19  2  0
 22 23  1  0
  9 37  1  0
  7 35  1  0
  7 36  1  0
  6 33  1  0
  6 34  1  0
 16 44  1  0
 16 45  1  0
 19 49  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 20 50  1  6
 25 54  1  0
 25 55  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  1 26  1  0
  1 27  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 23 51  1  0
 23 52  1  0
 23 53  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       2.761   0.124  -3.592  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.772  -0.189  -2.738  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.574  -1.001  -3.191  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.552  -2.437  -2.647  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.827  -3.077  -2.294  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.853  -2.988  -3.457  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.653  -1.679  -3.573  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.717  -0.902  -2.306  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.245   0.350  -2.102  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.983   0.772  -0.843  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.265  -0.208  -0.217  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.112  -1.294  -1.067  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.460  -2.647  -0.905  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.409  -2.709   0.216  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.566  -3.666  -0.512  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.859   0.119   1.176  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.489   0.716   1.492  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.276   0.839   2.988  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.504   1.139   0.676  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.624   1.176  -0.833  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.933   2.548  -1.162  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.443   3.013  -2.342  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.860   4.441  -2.527  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.234   2.392  -3.148  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.802   0.273  -1.287  0.00  0.00           C+0
HETATM   26  H   UNK     0       2.736  -0.196  -4.630  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.619   0.712  -3.282  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.314  -0.442  -2.919  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.546  -1.051  -4.287  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.005  -3.070  -3.424  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.230  -2.546  -1.795  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.592  -4.148  -2.193  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.575  -3.807  -3.331  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.360  -3.198  -4.414  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.668  -1.903  -3.925  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.191  -1.052  -4.345  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.769   1.056  -2.732  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.868  -2.648   1.209  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.315  -1.897   0.151  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.142  -3.657   0.185  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.999  -3.418   0.465  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.397  -3.679  -1.225  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.162  -4.683  -0.448  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.608   0.815   1.580  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.976  -0.795   1.772  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.053   1.471   3.431  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.692   1.281   3.244  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.320  -0.150   3.458  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.399   1.543   1.153  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.315   0.892  -1.294  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.460   5.053  -1.714  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.461   4.816  -3.474  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.951   4.507  -2.558  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.852  -0.626  -0.664  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.742   0.811  -1.103  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2   25    3    1                                                  
CONECT    3    2    4   28   29                                             
CONECT    4    5    3   30   31                                             
CONECT    5    4    6   13   32                                             
CONECT    6    7    5   33   34                                             
CONECT    7    8    6   35   36                                             
CONECT    8   12    7    9                                                  
CONECT    9   10    8   37                                                  
CONECT   10   11    9                                                       
CONECT   11   12   10   16                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12    5   14   15                                             
CONECT   14   13   38   39   40                                             
CONECT   15   13   41   42   43                                             
CONECT   16   11   17   44   45                                             
CONECT   17   18   16   19                                                  
CONECT   18   17   46   47   48                                             
CONECT   19   20   17   49                                                  
CONECT   20   19   25   21   50                                             
CONECT   21   20   22                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22   51   52   53                                             
CONECT   24   22                                                            
CONECT   25   20    2   54   55                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    9                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

RDKit          3D

55 57  0  0  0  0  0  0  0  0999 V2000
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    1.0048   -3.0702   -3.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3145   -1.8973    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -3.6566    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -3.4182    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9759   -0.7950    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6924    1.2811    3.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.1499    3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    1.5430    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4598    5.0525   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    4.8155   -3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    4.5069   -2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -0.6256   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0
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  2  1  2  3
  5 13  1  0
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 10  9  1  0
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 20 21  1  0
 16 17  1  0
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  9  8  2  0
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 17 19  2  0
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  9 37  1  0
  7 35  1  0
  7 36  1  0
  6 33  1  0
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 16 44  1  0
 16 45  1  0
 19 49  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 20 50  1  6
 25 54  1  0
 25 55  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  1 26  1  0
  1 27  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₃

Average Mass

342.4790 Da

Monoisotopic Mass

342.21949 Da

IUPAC Name

(3Z,5S,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.0^{13,16}]heptadeca-1(16),3,13-trien-5-yl acetate

Traditional Name

(3Z,5S,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.0^{13,16}]heptadeca-1(16),3,13-trien-5-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1C([H])([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C3=C([H])OC(=C3C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])\C(=C([H])/[C@@]([H])(OC(=O)C([H])([H])[H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H30O3/c1-14-6-8-18-9-7-17-13-24-20(21(17)22(18,4)5)12-15(2)11-19(10-14)25-16(3)23/h11,13,18-19H,1,6-10,12H2,2-5H3/b15-11-/t18-,19+/m1/s1

InChI Key

OTDZWOQMWWVNRG-KYQKOBIMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Cespitularia hypotentaculata	JEOL database	Cheng, S.-Y., et al, Chem. Pharm. Bull. 58, 848 (2010)

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	5.61	ALOGPS
logP	4.95	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	100.89 m³·mol⁻¹	ChemAxon
Polarizability	38.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101504810

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng, S.-Y., et al. (2010). Cheng, S.-Y., et al, Chem. Pharm. Bull. 58, 848 (2010). Chem. Pharm. Bull..

Showing NP-Card for cespitularin R (NP0039499)

MOL for NP0039499 (cespitularin R)

3D MOL for NP0039499 (cespitularin R)

3D SDF for NP0039499 (cespitularin R)

3D-SDF for NP0039499 (cespitularin R)

PDB for NP0039499 (cespitularin R)

3D PDB for NP0039499 (cespitularin R)

SMILES for NP0039499 (cespitularin R)

INCHI for NP0039499 (cespitularin R)

Structure for NP0039499 (cespitularin R)

3D Structure for NP0039499 (cespitularin R)