NP-MRD: Showing NP-Card for 14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1h-picene-4a-carboxylic acid (NP0248725)

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Record Information

Version

2.0

Created at

2022-09-07 11:05:07 UTC

Updated at

2022-09-07 11:05:07 UTC

NP-MRD ID

NP0248725

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1h-picene-4a-carboxylic acid

Description

14A-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-docosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1h-picene-4a-carboxylic acid is found in Calophyllum inophyllum. 14A-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-docosahydropicene-4a-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181503452D          

 45 50  0  0  0  0            999 V2000
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105    1.8414    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  7 13  1  0  0  0  0
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 31 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 12 41  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

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 39 90  1  0
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 41 92  1  0
 27 83  1  6
 26 81  1  0
 26 82  1  0
 24 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 25 80  1  0
 22 73  1  0
 22 74  1  0
 21 71  1  0
 21 72  1  0
 16 68  1  0
 16 69  1  0
 15 66  1  0
 15 67  1  0
 14 63  1  0
 14 64  1  0
 14 65  1  0
 20 70  1  0
M  END


  Mrv1533004181503452D          

 45 50  0  0  0  0            999 V2000
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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  2  0  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 12 41  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(=O)CCC2C1(C)CCC1C2(C)CCC2(COC(=O)C=CC3=CC=C(O)C=C3)C3CC(C)(C)CCC3(CCC12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O6/c1-25-28(41)12-13-29-35(25,4)16-15-30-36(29,5)18-22-39(24-45-32(42)14-9-26-7-10-27(40)11-8-26)31-23-34(2,3)17-20-38(31,33(43)44)21-19-37(30,39)6/h7-11,14,25,29-31,40H,12-13,15-24H2,1-6H3,(H,43,44)

> <INCHI_KEY>
DHSYPAJVSWZVRL-UHFFFAOYSA-N

> <FORMULA>
C39H54O6

> <MOLECULAR_WEIGHT>
618.855

> <EXACT_MASS>
618.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.8532046218891

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-docosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
8.757527677999999

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398662540117071

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.455996787933483

> <JCHEM_PKA_STRONGEST_BASIC>
-5.954731027865166

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
175.24960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.644  -3.231   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.414  -4.565   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.954  -4.565   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.724  -5.898   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.264  -5.898   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.034  -7.232   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.264  -8.566   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.034  -9.899   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.724  -8.566   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.954  -7.232   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12    7   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   31   41                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   17   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   31   39   43                                             
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   12   17   42                                             
CONECT   42   41                                                            
CONECT   43   38   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-docosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₉H₅₄O₆

Average Mass

618.8550 Da

Monoisotopic Mass

618.39204 Da

IUPAC Name

14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-docosahydropicene-4a-carboxylic acid

Traditional Name

14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1C(=O)CCC2C1(C)CCC1C2(C)CCC2(COC(=O)C=CC3=CC=C(O)C=C3)C3CC(C)(C)CCC3(CCC12C)C(O)=O

InChI Identifier

InChI=1S/C39H54O6/c1-25-28(41)12-13-29-35(25,4)16-15-30-36(29,5)18-22-39(24-45-32(42)14-9-26-7-10-27(40)11-8-26)31-23-34(2,3)17-20-38(31,33(43)44)21-19-37(30,39)6/h7-11,14,25,29-31,40H,12-13,15-24H2,1-6H3,(H,43,44)

InChI Key

DHSYPAJVSWZVRL-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
Calophyllum inophyllum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Carboxylic acid ester
Ketone
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	6.32	ALOGPS
logP	8.76	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	175.25 m³·mol⁻¹	ChemAxon
Polarizability	70.85 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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 14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1h-picene-4a-carboxylic acid (NP0248725)

MOL for NP0248725 (14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1h-picene-4a-carboxylic acid)

3D MOL for NP0248725 (14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1h-picene-4a-carboxylic acid)

3D SDF for NP0248725 (14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1h-picene-4a-carboxylic acid)

3D-SDF for NP0248725 (14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1h-picene-4a-carboxylic acid)

PDB for NP0248725 (14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1h-picene-4a-carboxylic acid)

3D PDB for NP0248725 (14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1h-picene-4a-carboxylic acid)

SMILES for NP0248725 (14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1h-picene-4a-carboxylic acid)

INCHI for NP0248725 (14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1h-picene-4a-carboxylic acid)

Structure for NP0248725 (14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1h-picene-4a-carboxylic acid)

3D Structure for NP0248725 (14a-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6a,8a,9,12b-hexamethyl-10-oxo-tetradecahydro-1h-picene-4a-carboxylic acid)