NP-MRD: Showing NP-Card for 2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1h-picen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate (NP0176960)

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Record Information

Version

2.0

Created at

2022-09-03 14:42:51 UTC

Updated at

2022-09-03 14:42:52 UTC

NP-MRD ID

NP0176960

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1h-picen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate

Description

2-[(2-{[2,8A-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032216422D          

 66 73  0  0  0  0            999 V2000
    9.7895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    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
    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  0  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
    6.4895   -1.0164    0.0000 O   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  0  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  0  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  0  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  0  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  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    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  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 O   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
    1.1270    2.5559    0.0000 O   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  0  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
    6.7766    1.5642    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
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6770   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   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
  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  1  0  0  0  0
 12 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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  6 50  1  0  0  0  0
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 54 61  1  0  0  0  0
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 51 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
  5 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

     RDKit          3D

140147  0  0  0  0  0  0  0  0999 V2000
   -6.5729    4.6470   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361    3.9275   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4004    0.4149    1.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032216422D          

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M  END
> <DATABASE_ID>
NP0176960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)C(O)C(COC2OCC(O)C(O)C2O)OC1OC1C(O)C(O)COC1OC1C(O)CC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(O)C(=O)CC32C)C1(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O19/c1-21(49)63-37-34(57)33(56)27(19-62-39-35(58)31(54)25(51)17-60-39)64-41(37)65-36-32(55)26(52)18-61-40(36)66-38-24(50)15-43(4)28(44(38,5)20-48)10-11-45(6)29(43)9-8-22-23-14-42(2,3)12-13-47(23,59)30(53)16-46(22,45)7/h8,23-29,31-41,48,50-52,54-59H,9-20H2,1-7H3

> <INCHI_KEY>
MVJREIJYDJWWHR-UHFFFAOYSA-N

> <FORMULA>
C47H74O19

> <MOLECULAR_WEIGHT>
943.09

> <EXACT_MASS>
942.482430163

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
99.29052491033805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate

> <JCHEM_LOGP>
-0.6119220883333314

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.426925938606516

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.965454520280028

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
301.05

> <JCHEM_REFRACTIVITY>
227.17910000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      18.274   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.044   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.584   4.771   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+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  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+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       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.831  -2.080   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  O   UNK     0       1.334   3.437   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.344   2.104   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      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.757   4.366   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      20.584  -3.231   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      22.894  -4.565   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      23.664  -5.898   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.894  -7.232   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      23.664  -8.566   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      21.354  -7.232   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      20.584  -8.566   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      20.584  -5.898   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      19.044  -5.898   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      21.354   3.437   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   65                                                  
CONECT    6    5    7   50                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   48                                                  
CONECT    9    8   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   40                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   22                                             
CONECT   16   15                                                            
CONECT   17   15   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   38                                             
CONECT   21   20                                                            
CONECT   22   20   15   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   26   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   25   20   39                                             
CONECT   39   38                                                            
CONECT   40   17   11   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44    9   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    8   49                                                  
CONECT   49   48                                                            
CONECT   50    6   51                                                       
CONECT   51   50   52   63                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   61                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   54   62                                                  
CONECT   62   61                                                            
CONECT   63   51   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63    5   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Value	Source
2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetic acid	Generator

Chemical Formula

C₄₇H₇₄O₁₉

Average Mass

943.0900 Da

Monoisotopic Mass

942.48243 Da

IUPAC Name

2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate

Traditional Name

2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C(O)C(COC2OCC(O)C(O)C2O)OC1OC1C(O)C(O)COC1OC1C(O)CC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(O)C(=O)CC32C)C1(C)CO

InChI Identifier

InChI=1S/C47H74O19/c1-21(49)63-37-34(57)33(56)27(19-62-39-35(58)31(54)25(51)17-60-39)64-41(37)65-36-32(55)26(52)18-61-40(36)66-38-24(50)15-43(4)28(44(38,5)20-48)10-11-45(6)29(43)9-8-22-23-14-42(2,3)12-13-47(23,59)30(53)16-46(22,45)7/h8,23-29,31-41,48,50-52,54-59H,9-20H2,1-7H3

InChI Key

MVJREIJYDJWWHR-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

Not Available

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
Oligosaccharide
12-hydroxysteroid
Hydroxysteroid
Steroid
Glycosyl compound
O-glycosyl compound
Oxane
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Monocarboxylic acid or derivatives
Primary alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
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	-0.61	ChemAxon
pKa (Strongest Acidic)	11.97	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	301.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	227.18 m³·mol⁻¹	ChemAxon
Polarizability	99.29 Å³	ChemAxon
Number of Rings	8	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

162852679

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1h-picen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate (NP0176960)

MOL for NP0176960 (2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1h-picen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

3D MOL for NP0176960 (2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1h-picen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

3D SDF for NP0176960 (2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1h-picen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

3D-SDF for NP0176960 (2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1h-picen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

PDB for NP0176960 (2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1h-picen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

3D PDB for NP0176960 (2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1h-picen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

SMILES for NP0176960 (2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1h-picen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

INCHI for NP0176960 (2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1h-picen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

Structure for NP0176960 (2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1h-picen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

3D Structure for NP0176960 (2-[(2-{[2,8a-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1h-picen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)