NP-MRD: Showing NP-Card for 10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid (NP0296189)

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Record Information

Version

2.0

Created at

2022-09-10 05:37:47 UTC

Updated at

2022-09-10 05:37:47 UTC

NP-MRD ID

NP0296189

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid

Description

10-{[4,5-Dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,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,6a-dicarboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid is found in Tetraena coccinea and Zygophyllum fabago. 10-{[4,5-Dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,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,6a-dicarboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251510102D          

 48 53  0  0  0  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
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    1.1270   -5.2520    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
    2.3645   -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  0  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   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569   -6.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5520   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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  8 12  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  8 41  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  0  0  0  0
 12 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  9  1  0
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 42 43  1  0
 43 44  1  0
 44 45  1  6
 15 46  1  0
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 47 48  1  0
  5  6  1  1
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 47  2  1  0
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 41 19  1  0
 32 25  1  0
  1 49  1  0
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  1 51  1  0
  2 52  1  1
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  9 58  1  0
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 37 83  1  0
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 43 93  1  0
 43 94  1  0
 45 95  1  0
 45 96  1  0
 45 97  1  0
 46 98  1  1
 47 99  1  6
 48100  1  0
 48101  1  0
 48102  1  0
  8 57  1  0
M  END


  Mrv1533004251510102D          

 48 53  0  0  0  0            999 V2000
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    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645   -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  0  0  0  0  0  0  0  0  0  0
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    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  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
    7.7270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -5.2520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    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
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  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
 16 18  1  0  0  0  0
 18 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  8 41  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  0  0  0  0
 12 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CCC3(C(O)=O)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OS(O)(=O)=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O12S/c1-18-9-14-34(29(38)39)15-16-35(30(40)41)20(25(34)19(18)2)7-8-23-32(5)12-11-24(31(3,4)22(32)10-13-33(23,35)6)46-28-27(47-48(42,43)44)26(37)21(36)17-45-28/h7,18-19,21-28,36-37H,8-17H2,1-6H3,(H,38,39)(H,40,41)(H,42,43,44)

> <INCHI_KEY>
HMCKMPODDDRSBN-UHFFFAOYSA-N

> <FORMULA>
C35H54O12S

> <MOLECULAR_WEIGHT>
698.87

> <EXACT_MASS>
698.333598353

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.37046470006642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,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,6a-dicarboxylic acid

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
3.1304748606922006

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.191275684433752

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.615041465402986

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5283453952270385

> <JCHEM_POLAR_SURFACE_AREA>
197.11999999999998

> <JCHEM_REFRACTIVITY>
171.85780000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

> <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      -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      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.184 -12.471   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.200 -12.043   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   31  S   UNK     0      15.964  -9.804   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0      14.630  -9.034   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      17.297 -10.574   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.194 -11.137   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.874  -5.803   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   43   46                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12   41                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   41                                                  
CONECT   16   15   17   18   38                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   20   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   16   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    8   15   42                                             
CONECT   42   41                                                            
CONECT   43   12    5   44                                                  
CONECT   44   43    2   45                                                  
CONECT   45   44                                                            
CONECT   46    5   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,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,6a-dicarboxylate	Generator
10-{[4,5-dihydroxy-3-(sulphooxy)oxan-2-yl]oxy}-1,2,6b,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,6a-dicarboxylate	Generator
10-{[4,5-dihydroxy-3-(sulphooxy)oxan-2-yl]oxy}-1,2,6b,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,6a-dicarboxylic acid	Generator

Chemical Formula

C₃₅H₅₄O₁₂S

Average Mass

698.8700 Da

Monoisotopic Mass

698.33360 Da

IUPAC Name

10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,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,6a-dicarboxylic acid

Traditional Name

10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC1CCC2(CCC3(C(O)=O)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OS(O)(=O)=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O

InChI Identifier

InChI=1S/C35H54O12S/c1-18-9-14-34(29(38)39)15-16-35(30(40)41)20(25(34)19(18)2)7-8-23-32(5)12-11-24(31(3,4)22(32)10-13-33(23,35)6)46-28-27(47-48(42,43)44)26(37)21(36)17-45-28/h7,18-19,21-28,36-37H,8-17H2,1-6H3,(H,38,39)(H,40,41)(H,42,43,44)

InChI Key

HMCKMPODDDRSBN-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
Tetraena coccinea	LOTUS Database	35616633
Zygophyllum fabago	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
19-oxosteroid
Oxosteroid
Steroid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
1,2-diol
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	1.71	ALOGPS
logP	3.13	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	171.86 m³·mol⁻¹	ChemAxon
Polarizability	74.37 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	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 10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid (NP0296189)

MOL for NP0296189 (10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

3D MOL for NP0296189 (10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

3D SDF for NP0296189 (10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

3D-SDF for NP0296189 (10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

PDB for NP0296189 (10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

3D PDB for NP0296189 (10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

SMILES for NP0296189 (10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

INCHI for NP0296189 (10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

Structure for NP0296189 (10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

3D Structure for NP0296189 (10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)