NP-MRD: Showing NP-Card for 1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0146536)

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Record Information

Version

2.0

Created at

2022-09-02 01:57:04 UTC

Updated at

2022-09-02 01:57:04 UTC

NP-MRD ID

NP0146536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate

Description

1,3A-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydro-1H-cyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. 1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate is found in Viburnum luzonicum. 1,3A-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydro-1H-cyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502232D          

 26 28  0  0  0  0            999 V2000
    1.0146   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475    4.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    6.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    4.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    4.1641    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -4.9918    2.5768   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250    1.8653   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113    2.0119    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3016    2.8097    1.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241    0.9926   -0.8060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8227    1.4440   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    0.2102   -0.3849 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0773    0.2629    0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218    0.0222    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -0.2121   -1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    0.0913    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.0904    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272   -0.4429    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616   -1.0440   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -1.2581   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287   -0.8794   -1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585   -1.0707   -2.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -0.2758   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9827   -0.0523    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -0.8672    0.0075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5208   -2.0844   -0.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -0.9516    1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967   -1.1670    1.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385   -1.0079    0.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4769   -0.3906    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923   -0.4532   -0.5834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9150    2.5452   -2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7399    3.2296   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    1.5000    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760    1.1543   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    2.2338   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    1.8307    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -0.0278   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    0.3707    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.0479    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -1.4214   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -1.7357   -3.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697   -1.9475   -2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9435    0.0284   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    0.4260    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -2.6574    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    0.0098    1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -1.7221    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850   -2.0742    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1477   -0.7923   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978   -1.0374   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  1  6
 20  7  1  0
  7  6  1  0
  6  5  1  0
  5 26  1  0
  5  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 26 24  1  0
 19 13  1  0
 26 20  1  0
 25 45  1  0
 24 44  1  6
 22 42  1  0
 22 43  1  0
 21 41  1  0
  7 33  1  6
  6 31  1  0
  6 32  1  0
  5 30  1  6
 26 46  1  6
  1 27  1  0
  1 28  1  0
  3 29  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
M  END


  Mrv1533004201502232D          

 26 28  0  0  0  0            999 V2000
    1.0146   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475    4.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    6.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    4.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    4.1641    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OCC2(O)C(CC(C12)C(=C)C=O)OC(=O)C=CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O7/c1-11(9-20)14-8-15(19(24)10-25-18(23)17(14)19)26-16(22)7-4-12-2-5-13(21)6-3-12/h2-7,9,14-15,17-18,21,23-24H,1,8,10H2

> <INCHI_KEY>
HJTBDPQCVMXWMZ-UHFFFAOYSA-N

> <FORMULA>
C19H20O7

> <MOLECULAR_WEIGHT>
360.362

> <EXACT_MASS>
360.120902984

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.225003175642925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydro-1H-cyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.3017529406666668

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.972783340563446

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397439964280917

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8155511653446803

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
91.64850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0       1.894  -3.186   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.834   0.294   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.834   1.834   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.204  -0.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.281  -3.507   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.744  -4.331   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.220  -5.795   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.775   2.235   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.744   3.379   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.238   3.059   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.220   4.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.190   5.988   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.666   7.453   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.635   8.597   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.111  10.062   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.618  10.382   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.093  11.847   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.648   9.238   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.172   7.773   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   10                                             
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    2    5                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    7   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
1,3a-Dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydro-1H-cyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₁₉H₂₀O₇

Average Mass

360.3620 Da

Monoisotopic Mass

360.12090 Da

IUPAC Name

1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydro-1H-cyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC1OCC2(O)C(CC(C12)C(=C)C=O)OC(=O)C=CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C19H20O7/c1-11(9-20)14-8-15(19(24)10-25-18(23)17(14)19)26-16(22)7-4-12-2-5-13(21)6-3-12/h2-7,9,14-15,17-18,21,23-24H,1,8,10H2

InChI Key

HJTBDPQCVMXWMZ-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
Viburnum luzonicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid ester
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enal
Alpha,beta-unsaturated aldehyde
Carboxylic acid ester
Hemiacetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.08	ALOGPS
logP	1.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.65 m³·mol⁻¹	ChemAxon
Polarizability	36.23 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	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0146536)

MOL for NP0146536 (1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0146536 (1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0146536 (1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0146536 (1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0146536 (1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0146536 (1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0146536 (1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0146536 (1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0146536 (1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0146536 (1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)-hexahydrocyclopenta[c]furan-4-yl 3-(4-hydroxyphenyl)prop-2-enoate)