NP-MRD: Showing NP-Card for 6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0279975)

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Record Information

Version

2.0

Created at

2022-09-09 05:33:32 UTC

Updated at

2022-09-09 05:33:32 UTC

NP-MRD ID

NP0279975

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

Description

Myriceric acid B, also known as myricerate b, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid is found in Betula davurica, Hibiscus taiwanensis and Rhoiptelea chiliantha. Myriceric acid B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161514482D          

 46 51  0  0  0  0            999 V2000
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9520   -9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105   -5.9664    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
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  2  0  0  0  0
 14 12  1  4  0  0  0
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 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
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 34 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  9 40  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 24 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
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    0.4026   -4.9836    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0259   -4.2013   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -2.8926   -1.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
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 13 63  1  0
 17 64  1  0
 18 65  1  0
 20 66  1  0
 21 67  1  0
 23 68  1  0
 25 69  1  0
 26 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  6
 44 95  1  0
 44 96  1  0
 44 97  1  0
 42 93  1  0
 42 94  1  0
 41 91  1  0
 41 92  1  0
 39 89  1  6
 40 90  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 35 82  1  6
 34 80  1  0
 34 81  1  0
 33 78  1  0
 33 79  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 45 98  1  1
 46 99  1  0
 46100  1  0
  9 57  1  0
M  END


  Mrv1533004161514482D          

 46 51  0  0  0  0            999 V2000
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895  -10.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770  -10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520  -10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395  -11.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395  -10.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    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
  2  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
  7  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
 14 12  1  4  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  9 40  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 24 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(COC(=O)C=CC4=CC=C(O)C(O)=C4)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O7/c1-34(2)17-18-38(33(44)45)19-20-39(23-46-32(43)12-8-24-7-10-27(40)28(41)21-24)25(26(38)22-34)9-11-30-36(5)15-14-31(42)35(3,4)29(36)13-16-37(30,39)6/h7-10,12,21,26,29-31,40-42H,11,13-20,22-23H2,1-6H3,(H,44,45)

> <INCHI_KEY>
IZCSLJUDQLFLNO-UHFFFAOYSA-N

> <FORMULA>
C39H54O7

> <MOLECULAR_WEIGHT>
634.854

> <EXACT_MASS>
634.386954079

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.04434759274444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
7.740822351333332

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.208649354978467

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.486447892910195

> <JCHEM_PKA_STRONGEST_BASIC>
-0.835123490049647

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
178.92870000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.184 -12.471   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.954 -13.805   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.494 -13.805   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.184 -15.138   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954 -16.472   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184 -17.806   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.954 -19.139   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.184 -20.473   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.644 -20.473   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.874 -21.807   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.874 -19.139   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334 -19.139   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.644 -17.806   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   43                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   42   44                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   24   40                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24    9   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   27   29   30   37                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   28   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39    9   27   41                                             
CONECT   41   40                                                            
CONECT   42   24    6   43                                                  
CONECT   43   42    2                                                       
CONECT   44    6   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
Myricerate b	Generator
6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₉H₅₄O₇

Average Mass

634.8540 Da

Monoisotopic Mass

634.38695 Da

IUPAC Name

6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(COC(=O)C=CC4=CC=C(O)C(O)=C4)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C39H54O7/c1-34(2)17-18-38(33(44)45)19-20-39(23-46-32(43)12-8-24-7-10-27(40)28(41)21-24)25(26(38)22-34)9-11-30-36(5)15-14-31(42)35(3,4)29(36)13-16-37(30,39)6/h7-10,12,21,26,29-31,40-42H,11,13-20,22-23H2,1-6H3,(H,44,45)

InChI Key

IZCSLJUDQLFLNO-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
Betula davurica	LOTUS Database	35616633
Hibiscus taiwanensis	LOTUS Database	35616633
Rhoiptelea chiliantha	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
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	6.62	ALOGPS
logP	7.74	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-0.84	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	6	ChemAxon
Refractivity	178.93 m³·mol⁻¹	ChemAxon
Polarizability	72.04 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

75994833

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0279975)

MOL for NP0279975 (6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D MOL for NP0279975 (6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D SDF for NP0279975 (6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D-SDF for NP0279975 (6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

PDB for NP0279975 (6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D PDB for NP0279975 (6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

SMILES for NP0279975 (6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

INCHI for NP0279975 (6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

Structure for NP0279975 (6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D Structure for NP0279975 (6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)