NP-MRD: Showing NP-Card for methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-triene-9-carboxylate (NP0189890)

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Record Information

Version

1.0

Created at

2022-09-04 06:27:40 UTC

Updated at

2022-09-04 06:27:40 UTC

NP-MRD ID

NP0189890

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-triene-9-carboxylate

Description

Methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]Octadeca-1(18),9,13-triene-9-carboxylate belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-triene-9-carboxylate is found in Lobophytum schoedei. It was first documented in 2022 (PMID: 36068077). Based on a literature review a significant number of articles have been published on methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]Octadeca-1(18),9,13-triene-9-carboxylate (PMID: 36068076) (PMID: 36068075) (PMID: 36068074) (PMID: 36068073).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208272D          

 25 27  0  0  0  0            999 V2000
    2.8059    2.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904    1.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291    1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6265    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3826   -0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484   -1.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542   -1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129   -2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -1.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871   -1.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
M  END

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
    6.4135    0.9225   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    0.7713   -1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -0.2406   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302   -1.0398   -0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -0.3479   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -1.3208   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -1.4956   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -2.6255    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -2.1675    1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -2.2300    3.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -1.7123    1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -1.6566    0.5352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3858   -2.4905    0.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -2.0538   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -0.5638   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820    0.3783   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -0.3256    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    0.9537    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    1.9796   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    2.5249   -0.1781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2689    2.9964    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    3.3962   -1.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    2.0872   -1.1822 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6255    1.7941   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    0.6548   -1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584    0.0549   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334    0.9221   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    1.8669   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -2.0213    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -1.6965   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -0.5386    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -3.3629    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -3.2079    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -1.3437    3.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -2.3523    4.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -3.1510    3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -1.3714    2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -1.9097   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882   -2.3879   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027   -2.4243   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656    0.4934   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042   -0.0859   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    1.3627   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    1.3960    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    0.7259    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    1.5854   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    2.8808   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    3.5897    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    2.2204    1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488    3.7262    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    1.4732   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.4878    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    2.6897   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    1.0446   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    0.1450   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25  5  1  0
 17 12  1  0
 23 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  6
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  6
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
M  END


  Mrv1652309042208272D          

 25 27  0  0  0  0            999 V2000
    2.8059    2.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904    1.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291    1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6265    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3826   -0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484   -1.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542   -1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129   -2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -1.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871   -1.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CCCC(C)=CC2OCC(C)=C2CCC2(C)OC2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-14-6-5-7-16(20(22)23-4)8-9-19-21(3,25-19)11-10-17-15(2)13-24-18(17)12-14/h7,12,18-19H,5-6,8-11,13H2,1-4H3

> <INCHI_KEY>
NVBLQPUZABQFTK-UHFFFAOYSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.373482699096776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0^{4,6}]octadeca-1(18),9,13-triene-9-carboxylate

> <JCHEM_LOGP>
3.913816995333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9261427129608335

> <JCHEM_POLAR_SURFACE_AREA>
48.06

> <JCHEM_REFRACTIVITY>
99.76429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0^{4,6}]octadeca-1(18),9,13-triene-9-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       5.238   4.761   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.769   3.315   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.286   3.052   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.273   4.235   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.817   1.607   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.335   1.344   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.321   2.527   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.838   2.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.369   0.818   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.887   0.555   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.383  -0.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.914  -1.810   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.344  -2.382   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.241  -3.919   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.748  -4.296   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.175  -5.726   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.928  -2.993   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.410  -2.730   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.424  -3.912   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.907  -3.649   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.644  -5.167   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.389  -3.387   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.376  -2.204   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.362  -1.021   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.831   0.424   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   20   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24    5                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0,]octadeca-1(18),9,13-triene-9-carboxylic acid	Generator

Chemical Formula

C₂₁H₃₀O₄

Average Mass

346.4670 Da

Monoisotopic Mass

346.21441 Da

IUPAC Name

methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0^{4,6}]octadeca-1(18),9,13-triene-9-carboxylate

Traditional Name

methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0^{4,6}]octadeca-1(18),9,13-triene-9-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CCCC(C)=CC2OCC(C)=C2CCC2(C)OC2CC1

InChI Identifier

InChI=1S/C21H30O4/c1-14-6-5-7-16(20(22)23-4)8-9-19-21(3,25-19)11-10-17-15(2)13-24-18(17)12-14/h7,12,18-19H,5-6,8-11,13H2,1-4H3

InChI Key

NVBLQPUZABQFTK-UHFFFAOYSA-N

Experimental Spectra

Not Available

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

Species Name	Source	Reference
Lobophytum schoedei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Not Available

Direct Parent

Dihydrofurans

Alternative Parents

Substituents

Dihydrofuran
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.91	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.76 m³·mol⁻¹	ChemAxon
Polarizability	40.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

85258388

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kazawa K, Kubo T, Akishita M, Ishii S: Long-term impact of the COVID-19 pandemic on facility- and home-dwelling people with dementia: Perspectives from professionals involved in dementia care. Geriatr Gerontol Int. 2022 Sep 6. doi: 10.1111/ggi.14465. [PubMed:36068077 ]
Arthur JD, Alamaw ED, Jampachairsri K, Sharp P, Nagamine CM, Huss MK, Pacharinsak C: Efficacy of 3 Buprenorphine Formulations for the Attenuation of Hypersensitivity after Plantar Incision in Immunodeficient NSG Mice. J Am Assoc Lab Anim Sci. 2022 Sep 6. doi: 10.30802/AALAS-JAALAS-22-000058. [PubMed:36068076 ]
Zhu N, Liu J, Ma T, Zhang Y, Lin Y: Fully digital versus conventional workflow for horizontal ridge augmentation with intraoral block bone: A randomized controlled clinical trial. Clin Implant Dent Relat Res. 2022 Sep 6. doi: 10.1111/cid.13129. [PubMed:36068075 ]
Gerstle EE, O'Connor K, Keenan KG, Slavens BA, Cobb SC: The Effect of Age and Fall History on Lower Extremity Neuromuscular Function During Descent of a Single Transition Step. J Aging Phys Act. 2022 Sep 5:1-8. doi: 10.1123/japa.2021-0521. [PubMed:36068074 ]
Chipperfield SR, Bissell P: "I Hear the Music and My Spirits Lift!" Pleasure and Ballroom Dancing for Community-Dwelling Older Adults. J Aging Phys Act. 2022 Sep 5:1-13. doi: 10.1123/japa.2021-0332. [PubMed:36068073 ]
LOTUS database [Link]

Showing NP-Card for methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-triene-9-carboxylate (NP0189890)

MOL for NP0189890 (methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-triene-9-carboxylate)

3D MOL for NP0189890 (methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-triene-9-carboxylate)

3D SDF for NP0189890 (methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-triene-9-carboxylate)

3D-SDF for NP0189890 (methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-triene-9-carboxylate)

PDB for NP0189890 (methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-triene-9-carboxylate)

3D PDB for NP0189890 (methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-triene-9-carboxylate)

SMILES for NP0189890 (methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-triene-9-carboxylate)

INCHI for NP0189890 (methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-triene-9-carboxylate)

Structure for NP0189890 (methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-triene-9-carboxylate)

3D Structure for NP0189890 (methyl 4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-triene-9-carboxylate)