NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0216955)

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Record Information

Version

2.0

Created at

2022-09-05 17:07:36 UTC

Updated at

2022-09-05 17:07:36 UTC

NP-MRD ID

NP0216955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

Description

3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate is found in Ilex cornuta. 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507532D          

 56 62  0  0  0  0            999 V2000
   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
   10.2020   -0.3020    0.0000 O   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
    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
    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
    7.7270   -1.7309    0.0000 C   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   -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
    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
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    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -1.1144    0.0000 O   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
   -0.1105    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
    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
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    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9980    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    3.2704    0.0000 O   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
  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 52 53  1  0  0  0  0
 19 54  1  0  0  0  0
 14 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END

     RDKit          3D

122128  0  0  0  0  0  0  0  0999 V2000
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    1.7048   -3.3099    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49111  1  0
 49112  1  0
 49113  1  0
 50114  1  0
 50115  1  0
 50116  1  0
M  END


  Mrv1533004251507532D          

 56 62  0  0  0  0            999 V2000
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    0.9837   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  8 10  1  0  0  0  0
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 22 24  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
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 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
 19 54  1  0  0  0  0
 14 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)C(O)COC1OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)(O)CCCC4(CCC32C)C(=O)OC2OC(CO)C(O)C(O)C2O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O14/c1-21(44)53-32-28(46)23(45)20-52-35(32)55-27-12-15-38(4)25(37(27,2)3)11-16-40(6)26(38)10-9-22-33-41(7,51)13-8-14-42(33,18-17-39(22,40)5)36(50)56-34-31(49)30(48)29(47)24(19-43)54-34/h9,23-35,43,45-49,51H,8,10-20H2,1-7H3

> <INCHI_KEY>
VMOZIBWEHHVWMQ-UHFFFAOYSA-N

> <FORMULA>
C42H66O14

> <MOLECULAR_WEIGHT>
794.976

> <EXACT_MASS>
794.445256805

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.69955732035535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.012135701666668

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.749773879157992

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.100961339513615

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9385582635993073

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999995

> <JCHEM_REFRACTIVITY>
198.8650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.551  -1.090   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.836  -2.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+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       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.516   4.771   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.596   7.438   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.206   8.772   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.334   6.105   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   54                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   20   54                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   38                                             
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   28   36   40                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   22   27   39                                             
CONECT   39   38                                                            
CONECT   40   35   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43   53                                                  
CONECT   53   52                                                            
CONECT   54   19   14   55   56                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₄₂H₆₆O₁₄

Average Mass

794.9760 Da

Monoisotopic Mass

794.44526 Da

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C(O)COC1OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)(O)CCCC4(CCC32C)C(=O)OC2OC(CO)C(O)C(O)C2O)C1(C)C

InChI Identifier

InChI=1S/C42H66O14/c1-21(44)53-32-28(46)23(45)20-52-35(32)55-27-12-15-38(4)25(37(27,2)3)11-16-40(6)26(38)10-9-22-33-41(7,51)13-8-14-42(33,18-17-39(22,40)5)36(50)56-34-31(49)30(48)29(47)24(19-43)54-34/h9,23-35,43,45-49,51H,8,10-20H2,1-7H3

InChI Key

VMOZIBWEHHVWMQ-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
Ilex cornuta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary 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	3.08	ALOGPS
logP	2.01	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	198.86 m³·mol⁻¹	ChemAxon
Polarizability	84.7 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0216955)

MOL for NP0216955 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D MOL for NP0216955 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D SDF for NP0216955 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D-SDF for NP0216955 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

PDB for NP0216955 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D PDB for NP0216955 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

SMILES for NP0216955 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

INCHI for NP0216955 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

Structure for NP0216955 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D Structure for NP0216955 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)