NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate (NP0300228)

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Record Information

Version

2.0

Created at

2022-09-10 12:30:55 UTC

Updated at

2022-09-10 12:30:56 UTC

NP-MRD ID

NP0300228

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate

Description

CHEMBL501604 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate is found in Rubus ellipticus and Rubus pinfaensis. Based on a literature review very few articles have been published on CHEMBL501604.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102214302D          

 46 51  0  0  1  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
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    6.0770   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6  7  2  0  0  0  0
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  5 30  1  0  0  0  0
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 34 33  1  1  0  0  0
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 34 43  1  0  0  0  0
 43 44  1  6  0  0  0
 30 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
M  END

     RDKit          3D

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  3  4  1  0
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 30 31  1  6
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 46  2  1  0
 43 34  1  0
 30  5  1  0
 26  6  1  0
 24  9  1  0
 21 10  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  6
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  1
 11 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  6
 14 64  1  0
 15 65  1  1
 16 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 21 73  1  1
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 25 78  1  0
 25 79  1  0
 25 80  1  0
 27 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
 34 88  1  6
 36 89  1  6
 37 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  1
 40 94  1  0
 41 95  1  1
 42 96  1  0
 43 97  1  1
 44 98  1  0
M  END


  Mrv1652309102214302D          

 46 51  0  0  1  0            999 V2000
   -0.1105   -3.1086    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
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  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  1  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
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  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  2  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   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    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
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  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
   -0.5230   -6.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    0.0000 O   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
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  6  0  0  0
 30 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C)[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,21-30,37-43H,8-17H2,1-6H3/t21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,32+,33+,34-,35-,36+/m1/s1

> <INCHI_KEY>
WRHBBCHPHUPWJL-JCMUWHDHSA-N

> <FORMULA>
C36H56O10

> <MOLECULAR_WEIGHT>
648.834

> <EXACT_MASS>
648.387348003

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
70.89937647460164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylate

> <JCHEM_LOGP>
1.5088252466666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.055386059887638

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.177488217493336

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787482617442863

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
169.8488

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3H-picene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.206  -5.803   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       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874  -5.803   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.516 -12.471   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.596 -12.471   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.206 -16.472   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.206 -13.805   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.334 -13.805   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   30                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11   12   21                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   21                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   17   10   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    9   25   26                                             
CONECT   25   24                                                            
CONECT   26   24    6   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    5   31   45                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
CONECT   45   30   46                                                       
CONECT   46   45    2                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆O₁₀

Average Mass

648.8340 Da

Monoisotopic Mass

648.38735 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylate

Traditional Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3H-picene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

CC1=C(C)[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H56O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,21-30,37-43H,8-17H2,1-6H3/t21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,32+,33+,34-,35-,36+/m1/s1

InChI Key

WRHBBCHPHUPWJL-JCMUWHDHSA-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
Rubus ellipticus	LOTUS Database	35616633
Rubus pinfaensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
12-hydroxysteroid
Hydroxysteroid
12-beta-hydroxysteroid
Steroid
Hexose monosaccharide
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	1.51	ChemAxon
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	169.85 m³·mol⁻¹	ChemAxon
Polarizability	70.9 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

8683834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10508433

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate (NP0300228)

MOL for NP0300228 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate)

3D MOL for NP0300228 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate)

3D SDF for NP0300228 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate)

3D-SDF for NP0300228 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate)

PDB for NP0300228 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate)

3D PDB for NP0300228 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate)

SMILES for NP0300228 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate)

INCHI for NP0300228 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate)

Structure for NP0300228 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate)

3D Structure for NP0300228 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate)