NP-MRD: Showing NP-Card for 19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid (NP0287413)

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Record Information

Version

2.0

Created at

2022-09-09 16:28:32 UTC

Updated at

2022-09-09 16:28:32 UTC

NP-MRD ID

NP0287413

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid

Description

19-Hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]Tricos-1(23)-ene-7-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid is found in Palhinhaea cernua. 19-Hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]Tricos-1(23)-ene-7-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241516422D          

 44 49  0  0  0  0            999 V2000
    5.5027    4.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    3.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    4.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    3.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    2.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    2.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1743    2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3838    3.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3558    2.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9605    2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7489    2.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2 44  1  0  0  0  0
M  END

     RDKit          3D

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 40 90  1  0
M  END


  Mrv1533004241516422D          

 44 49  0  0  0  0            999 V2000
    5.5027    4.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    3.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    4.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    3.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    2.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    2.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1743    2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626    2.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5674    2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    3.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3558    2.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9605    2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7489    2.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9325    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7208    1.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3277    1.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5393    1.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9907    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2613    3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216    4.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0715    4.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391    3.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    4.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    3.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715    3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    3.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    3.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    2.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    2.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719    2.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    4.1677    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  6 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 29 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 30 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC3C(C)(CCC(OC(=O)C4=CC=C(O)C=C4)C3(C)C(O)=O)C1CCC1C(C2)=CCC2C(C)(CO)C(O)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C37H52O7/c1-33-17-14-28-35(3,19-16-30(37(28,5)32(42)43)44-31(41)22-6-9-24(39)10-7-22)26(33)13-11-25-23(20-33)8-12-27-34(25,2)18-15-29(40)36(27,4)21-38/h6-10,25-30,38-40H,11-21H2,1-5H3,(H,42,43)

> <INCHI_KEY>
CMBKJSYUCWJEIW-UHFFFAOYSA-N

> <FORMULA>
C37H52O7

> <MOLECULAR_WEIGHT>
608.816

> <EXACT_MASS>
608.371304014

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
69.80940741717748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
6.419507281666666

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.49676032281936

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.008676959933319

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7856804197233798

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
168.8435

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      10.272   8.634   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.501   7.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.630   8.159   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.102   7.705   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.444   6.204   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.316   5.156   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.187   4.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.658   3.655   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.130   3.201   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.259   4.248   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.730   3.794   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.859   4.842   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.516   6.343   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      19.331   4.388   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.460   5.435   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.931   4.982   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.274   3.480   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      23.746   3.026   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.145   2.433   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.673   2.887   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.916   5.750   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.405   6.145   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.421   7.205   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.414   8.369   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.933   7.495   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.844   5.610   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.884   4.406   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.344   4.406   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.384   5.610   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.726   7.112   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.597   8.159   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.126   7.705   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.783   6.204   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.312   5.750   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.120   7.278   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.773   5.827   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.071   7.197   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.969   4.248   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.497   3.794   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.098   3.201   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.569   3.655   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.912   5.156   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.041   4.109   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.114   7.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26   44                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7    8   26                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
CONECT   21   10    5   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    6    2   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   42                                                  
CONECT   30   29   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   36   38                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   34   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   29   33   43                                             
CONECT   43   42                                                            
CONECT   44   30    2                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
19-Hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0,.0,.0,]tricos-1(23)-ene-7-carboxylate	Generator
19-Hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylate	Generator

Chemical Formula

C₃₇H₅₂O₇

Average Mass

608.8160 Da

Monoisotopic Mass

608.37130 Da

IUPAC Name

19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid

Traditional Name

19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(C)(CCC(OC(=O)C4=CC=C(O)C=C4)C3(C)C(O)=O)C1CCC1C(C2)=CCC2C(C)(CO)C(O)CCC12C

InChI Identifier

InChI=1S/C37H52O7/c1-33-17-14-28-35(3,19-16-30(37(28,5)32(42)43)44-31(41)22-6-9-24(39)10-7-22)26(33)13-11-25-23(20-33)8-12-27-34(25,2)18-15-29(40)36(27,4)21-38/h6-10,25-30,38-40H,11-21H2,1-5H3,(H,42,43)

InChI Key

CMBKJSYUCWJEIW-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
Palhinhaea cernua	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
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Alcohol
Organooxygen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	6.09	ALOGPS
logP	6.42	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	168.84 m³·mol⁻¹	ChemAxon
Polarizability	69.81 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid (NP0287413)

MOL for NP0287413 (19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid)

3D MOL for NP0287413 (19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid)

3D SDF for NP0287413 (19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid)

3D-SDF for NP0287413 (19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid)

PDB for NP0287413 (19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid)

3D PDB for NP0287413 (19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid)

SMILES for NP0287413 (19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid)

INCHI for NP0287413 (19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid)

Structure for NP0287413 (19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid)

3D Structure for NP0287413 (19-hydroxy-8-(4-hydroxybenzoyloxy)-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid)