NP-MRD: Showing NP-Card for 10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0190086)

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Record Information

Version

2.0

Created at

2022-09-04 06:41:56 UTC

Updated at

2022-09-04 06:41:56 UTC

NP-MRD ID

NP0190086

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

Description

10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-Docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,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 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid is found in Anemone chinensis, Clematis tibetana, Hedera colchica, Hedera helix and Hedera hibernica. Based on a literature review very few articles have been published on 10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208412D          

 85 89  0  0  0  0            999 V2000
   10.0026  -23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -22.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -22.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -22.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -22.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -22.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.4380  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.1525  -27.2250    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
  2  3  1  0  0  0  0
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M  END

     RDKit          3D

191195  0  0  0  0  0  0  0  0999 V2000
   21.3546    3.7799    3.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9260    2.5251    2.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7891    2.0617    3.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6086    2.9565    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1730    1.8813    0.4675 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1786    0.9125    0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8373    1.2773    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4892    0.2083   -0.2533 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4743   -0.7973   -0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1746   -0.4633   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    0.5170   -0.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042208412D          

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M  END
> <DATABASE_ID>
NP0190086

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CC(O)CC(O)CC(O)CC(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)CC(O)COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(O)=O)C1(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C59H106O26/c1-26(61)18-27(62)19-28(63)20-29(64)21-33(66)38(68)40(70)42(72)44(74)46(76)48(78)50(80)52(82)51(81)49(79)47(77)45(75)43(73)41(71)39(69)34(67)22-30(65)24-85-37-11-12-55(4)35(56(37,5)25-60)10-13-58(7)36(55)9-8-31-32-23-54(2,3)14-16-59(32,53(83)84)17-15-57(31,58)6/h8,26-30,32-52,60-82H,9-25H2,1-7H3,(H,83,84)

> <INCHI_KEY>
PGHRFWJRZHZTQN-UHFFFAOYSA-N

> <FORMULA>
C59H106O26

> <MOLECULAR_WEIGHT>
1231.471

> <EXACT_MASS>
1230.697233533

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
191

> <JCHEM_AVERAGE_POLARIZABILITY>
135.12660666487605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,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

> <JCHEM_LOGP>
-7.253573293999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.218551179209696

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259178009083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645759830712975

> <JCHEM_POLAR_SURFACE_AREA>
511.82000000000016

> <JCHEM_REFRACTIVITY>
300.40100000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,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                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      18.672 -44.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005 -43.890   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.005 -42.350   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      21.339 -44.660   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673 -43.890   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      22.673 -42.350   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      24.006 -44.660   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340 -43.890   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      25.340 -42.350   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      26.674 -44.660   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007 -43.890   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      28.007 -42.350   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      29.341 -44.660   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.675 -43.890   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      30.675 -42.350   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      32.008 -44.660   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      32.008 -46.200   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      33.342 -43.890   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      33.342 -42.350   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      34.676 -44.660   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      34.676 -46.200   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      36.009 -43.890   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      36.009 -42.350   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      37.343 -44.660   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      37.343 -46.200   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      38.677 -43.890   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      38.677 -42.350   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      40.010 -44.660   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      40.010 -46.200   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      41.344 -43.890   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      41.344 -42.350   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      42.678 -44.660   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      42.678 -46.200   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      44.011 -43.890   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      44.011 -42.350   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      45.345 -44.660   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      45.345 -46.200   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      46.679 -43.890   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      46.679 -42.350   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      48.012 -44.660   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      48.012 -46.200   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      49.346 -43.890   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      49.346 -42.350   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      50.680 -44.660   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      50.680 -46.200   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      52.013 -43.890   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      52.013 -42.350   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      53.347 -44.660   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      54.681 -43.890   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      54.681 -42.350   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      56.015 -44.660   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      57.348 -43.890   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      58.682 -44.660   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      60.016 -43.890   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      61.349 -44.660   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      61.349 -46.200   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      62.683 -45.430   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      60.016 -46.970   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      60.016 -48.510   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      61.349 -49.280   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      62.683 -48.510   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      62.683 -50.050   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      62.683 -46.970   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      64.017 -46.200   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      65.350 -46.970   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      65.350 -48.510   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      66.684 -49.280   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      68.018 -48.510   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      69.351 -49.280   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      69.878 -47.833   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      70.868 -49.547   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      69.351 -50.820   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      68.018 -51.590   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      66.684 -50.820   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      66.684 -52.360   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      68.018 -53.130   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      65.350 -53.130   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      65.350 -51.590   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      64.017 -50.820   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      64.017 -49.280   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      63.390 -50.687   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      58.682 -46.200   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      57.866 -47.506   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      57.143 -46.254   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      56.420 -47.613   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   82                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58   63                                             
CONECT   57   56                                                            
CONECT   58   56   59   82                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63   80                                             
CONECT   62   61                                                            
CONECT   63   61   56   64                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   80                                                  
CONECT   67   66   68   74                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   71   72                                             
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   69   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   67   75   78                                             
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   74   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   66   61   81                                             
CONECT   81   80                                                            
CONECT   82   58   53   83   84                                             
CONECT   83   82                                                            
CONECT   84   82   85                                                       
CONECT   85   84                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

View in JSmol

Synonyms

Value	Source
10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-Docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,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

C₅₉H₁₀₆O₂₆

Average Mass

1231.4710 Da

Monoisotopic Mass

1230.69723 Da

IUPAC Name

10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,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

CAS Registry Number

Not Available

SMILES

CC(O)CC(O)CC(O)CC(O)CC(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)CC(O)COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(O)=O)C1(C)CO

InChI Identifier

InChI=1S/C59H106O26/c1-26(61)18-27(62)19-28(63)20-29(64)21-33(66)38(68)40(70)42(72)44(74)46(76)48(78)50(80)52(82)51(81)49(79)47(77)45(75)43(73)41(71)39(69)34(67)22-30(65)24-85-37-11-12-55(4)35(56(37,5)25-60)10-13-58(7)36(55)9-8-31-32-23-54(2,3)14-16-59(32,53(83)84)17-15-57(31,58)6/h8,26-30,32-52,60-82H,9-25H2,1-7H3,(H,83,84)

InChI Key

PGHRFWJRZHZTQN-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
Anemone chinensis	LOTUS Database	35616633
Clematis tibetana	LOTUS Database	35616633
Hedera colchica	LOTUS Database	35616633
Hedera helix	LOTUS Database	35616633
Hedera hibernica	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
Steroid
Fatty alcohol
Monosaccharide
Fatty acyl
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	-7.3	ChemAxon
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	511.82 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	300.4 m³·mol⁻¹	ChemAxon
Polarizability	135.13 Å³	ChemAxon
Number of Rings	5	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

2300938

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3037109

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0190086)

MOL for NP0190086 (10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D MOL for NP0190086 (10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D SDF for NP0190086 (10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D-SDF for NP0190086 (10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

PDB for NP0190086 (10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D PDB for NP0190086 (10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

SMILES for NP0190086 (10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

INCHI for NP0190086 (10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

Structure for NP0190086 (10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D Structure for NP0190086 (10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)