NP-MRD: Showing NP-Card for (3s,4ar,6ar,6bs,8ar,11r,12s,12ar,12bs,14ar,14bs)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0263213)

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Record Information

Version

2.0

Created at

2022-09-08 06:19:23 UTC

Updated at

2022-09-08 06:19:23 UTC

NP-MRD ID

NP0263213

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4ar,6ar,6bs,8ar,11r,12s,12ar,12bs,14ar,14bs)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

3-(E)-Feruloyloxy-urs-11-en-13beta-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3s,4ar,6ar,6bs,8ar,11r,12s,12ar,12bs,14ar,14bs)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Lawsonia inermis. Based on a literature review very few articles have been published on 3-(E)-Feruloyloxy-urs-11-en-13beta-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208192D          

 45 50  0  0  1  0            999 V2000
    3.6020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 16 39  1  0  0  0  0
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  5 42  2  0  0  0  0
 42 43  1  0  0  0  0
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  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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   12.5244   -1.2280   -0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 19  1  0
 33 26  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  6 50  1  0
  7 51  1  0
 11 52  1  6
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  6
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  6
 22 69  1  0
 23 70  1  0
 25 71  1  0
 26 72  1  1
 27 73  1  6
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  1
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  0
 43102  1  0
 45103  1  0
M  END


  Mrv1652309082208192D          

 45 50  0  0  1  0            999 V2000
    3.6020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 O   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
    6.4895    0.4125    0.0000 C   0  0  1  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  1  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
    5.2520    1.1270    0.0000 C   0  0  1  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  2  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
    4.0145    0.4125    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    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  1  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
    1.5395    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  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    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
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -3.8743    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 24  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 24 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  6  0  0  0
 16 39  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  5 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]3(O)[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]43C)C2(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O5/c1-25-14-18-36(5)22-23-39(8)38(7)20-15-30-35(3,4)32(45-33(42)13-11-27-10-12-28(41)29(24-27)44-9)17-19-37(30,6)31(38)16-21-40(39,43)34(36)26(25)2/h10-13,16,21,24-26,30-32,34,41,43H,14-15,17-20,22-23H2,1-9H3/b13-11+/t25-,26+,30+,31-,32+,34-,36-,37+,38-,39+,40+/m1/s1

> <INCHI_KEY>
RJCRFHJGGDYWLJ-BOVMCGLUSA-N

> <FORMULA>
C40H58O5

> <MOLECULAR_WEIGHT>
618.899

> <EXACT_MASS>
618.428424968

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.19786143851601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,12bS,14aR,14bS)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicen-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
9.080986191000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867760967596245

> <JCHEM_PKA_STRONGEST_BASIC>
0.48080735964228205

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
181.55630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,12bS,14aR,14bS)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.724  -5.898   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.494  -4.565   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.344  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.114  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.964  -0.564   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.644  -0.564   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.344  -5.898   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.804  -5.898   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.034  -7.232   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   39                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   21                                             
CONECT   15   14                                                            
CONECT   16   14   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   37                                             
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   37                                             
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   26   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   24   19   38                                             
CONECT   38   37                                                            
CONECT   39   16   11   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    5   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
3-(e)-Feruloyloxy-urs-11-en-13b-ol	Generator
3-(e)-Feruloyloxy-urs-11-en-13β-ol	Generator

Chemical Formula

C₄₀H₅₈O₅

Average Mass

618.8990 Da

Monoisotopic Mass

618.42842 Da

IUPAC Name

(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,12bS,14aR,14bS)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicen-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,12bS,14aR,14bS)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]3(O)[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]43C)C2(C)C)=CC=C1O

InChI Identifier

InChI=1S/C40H58O5/c1-25-14-18-36(5)22-23-39(8)38(7)20-15-30-35(3,4)32(45-33(42)13-11-27-10-12-28(41)29(24-27)44-9)17-19-37(30,6)31(38)16-21-40(39,43)34(36)26(25)2/h10-13,16,21,24-26,30-32,34,41,43H,14-15,17-20,22-23H2,1-9H3/b13-11+/t25-,26+,30+,31-,32+,34-,36-,37+,38-,39+,40+/m1/s1

InChI Key

RJCRFHJGGDYWLJ-BOVMCGLUSA-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
Lawsonia inermis	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
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Phenol ether
Styrene
Anisole
Methoxybenzene
Alkyl aryl ether
Fatty acid ester
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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	9.08	ChemAxon
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	0.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	181.56 m³·mol⁻¹	ChemAxon
Polarizability	74.2 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

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

101203857

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4ar,6ar,6bs,8ar,11r,12s,12ar,12bs,14ar,14bs)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0263213)

MOL for NP0263213 ((3s,4ar,6ar,6bs,8ar,11r,12s,12ar,12bs,14ar,14bs)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0263213 ((3s,4ar,6ar,6bs,8ar,11r,12s,12ar,12bs,14ar,14bs)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0263213 ((3s,4ar,6ar,6bs,8ar,11r,12s,12ar,12bs,14ar,14bs)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0263213 ((3s,4ar,6ar,6bs,8ar,11r,12s,12ar,12bs,14ar,14bs)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0263213 ((3s,4ar,6ar,6bs,8ar,11r,12s,12ar,12bs,14ar,14bs)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0263213 ((3s,4ar,6ar,6bs,8ar,11r,12s,12ar,12bs,14ar,14bs)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0263213 ((3s,4ar,6ar,6bs,8ar,11r,12s,12ar,12bs,14ar,14bs)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0263213 ((3s,4ar,6ar,6bs,8ar,11r,12s,12ar,12bs,14ar,14bs)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0263213 ((3s,4ar,6ar,6bs,8ar,11r,12s,12ar,12bs,14ar,14bs)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0263213 ((3s,4ar,6ar,6bs,8ar,11r,12s,12ar,12bs,14ar,14bs)-12b-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)