Np mrd loader

Showing NP-Card for Oleanolic acid 3-[glucosyl-(1->4)-xyloside] (NP0335255)

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Record Information
Version2.0
Created at2024-09-11 00:46:18 UTC
Updated at2024-09-11 00:46:18 UTC
NP-MRD IDNP0335255
Secondary Accession NumbersNone
Natural Product Identification
Common NameOleanolic acid 3-[glucosyl-(1->4)-xyloside]
DescriptionOleanolic acid 3-[glucosyl-(1->4)-xyloside] 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 Oleanolic acid 3-[glucosyl-(1->4)-xyloside].
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335255 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])


  Mrv2104 05262303182D          

 53 59  0  0  0  0            999 V2000
   11.1630    3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2236    3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2644   -0.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5499    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5499   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4078    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4079    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6933    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -2.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2644    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4078    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6934    2.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2644    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6934    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -2.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487   -2.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4078   -0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1223    0.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -1.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    0.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9776   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
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 51 33  1  0  0  0  0
 52 26  1  0  0  0  0
 52 32  1  0  0  0  0
 39 53  1  0  0  0  0
M  END
Download

3D MOL for NP0335255 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

Download
3D SDF for NP0335255 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

  Mrv2104 05262303182D          

 53 59  0  0  0  0            999 V2000
   11.1630    3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2236    3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2644   -0.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5499    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8355   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5499   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4078    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4079    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6933    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -2.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2644    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4078    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6934    2.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2644    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6934    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -2.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487   -2.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4078   -0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1223    0.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -1.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    0.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9776   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
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 12  9  1  0  0  0  0
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 52 26  1  0  0  0  0
 52 32  1  0  0  0  0
 39 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335255

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)53-33-31(46)29(44)24(20-50-33)52-34-32(47)30(45)28(43)23(19-42)51-34/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)

> <INCHI_KEY>
LYHMQMDZVIXWAJ-UHFFFAOYNA-N

> <FORMULA>
C41H66O12

> <MOLECULAR_WEIGHT>
750.967

> <EXACT_MASS>
750.455427565

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.3157329500694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
3.6834970840000008

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.942516565586562

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259165413775

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835639006674

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
192.48860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335255 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])
Download
PDB for NP0335255 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      20.838   6.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.817   6.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.815  -4.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.836  -4.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.159   1.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.160  -1.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.826   2.570   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.493   1.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.493  -2.820   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.492  -0.510   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.825   0.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.826  -2.050   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.161   4.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.494  -0.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.161   2.570   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.827   0.260   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.494   4.110   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.156  -4.360   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.491   0.260   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.160   1.800   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.494   2.570   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.156  -2.820   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.157  -0.510   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.159  -2.050   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.493   0.260   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.492  -2.050   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.822  -2.050   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.157  -2.050   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.822  -0.510   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.491  -2.820   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.156   0.260   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.824  -2.050   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.490  -0.510   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.161   1.030   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.828   4.880   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.826  -2.820   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.159  -0.510   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.160   0.260   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.827  -0.510   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.828   1.800   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.822  -5.130   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.489  -2.820   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.823  -2.820   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.489   0.260   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.491  -4.360   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.156   1.800   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      23.161  -0.510   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      24.495   1.800   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.824  -0.510   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.490  -2.050   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.823   0.260   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      11.158  -2.820   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      17.827   1.030   0.000  0.00  0.00           C+0
CONECT    1   35                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7    8   20                                                       
CONECT    8    7   25                                                       
CONECT    9   12   24                                                       
CONECT   10   11   26                                                       
CONECT   11   10   37                                                       
CONECT   12    9   39                                                       
CONECT   13   15   35                                                       
CONECT   14   16   38                                                       
CONECT   15   13   40                                                       
CONECT   16   14   40                                                       
CONECT   17   21   35                                                       
CONECT   18   22   41                                                       
CONECT   19   23   49                                                       
CONECT   20    7   21   38                                                  
CONECT   21   17   20   40                                                  
CONECT   22   18   27   50                                                  
CONECT   23   19   28   51                                                  
CONECT   24    9   36   37                                                  
CONECT   25    8   37   39                                                  
CONECT   26   10   36   52                                                  
CONECT   27   22   29   42                                                  
CONECT   28   23   30   43                                                  
CONECT   29   27   31   44                                                  
CONECT   30   28   32   45                                                  
CONECT   31   29   33   46                                                  
CONECT   32   30   49   52                                                  
CONECT   33   31   50   51                                                  
CONECT   34   40   47   48                                                  
CONECT   35    1    2   13   17                                             
CONECT   36    3    4   24   26                                             
CONECT   37    5   11   24   25                                             
CONECT   38    6   14   20   39                                             
CONECT   39   12   25   38   53                                             
CONECT   40   15   16   21   34                                             
CONECT   41   18                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   34                                                            
CONECT   48   34                                                            
CONECT   49   19   32                                                       
CONECT   50   22   33                                                       
CONECT   51   23   33                                                       
CONECT   52   26   32                                                       
CONECT   53   39                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

Download
3D PDB for NP0335255 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])
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SMILES for NP0335255 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O
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INCHI for NP0335255 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])
InChI=1/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)53-33-31(46)29(44)24(20-50-33)52-34-32(47)30(45)28(43)23(19-42)51-34/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)
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View in JSmol
Synonyms
ValueSource
Oleanolate 3-[glucosyl-(1->4)-xyloside]Generator
Chemical FormulaC41H66O12
Average Mass750.9670 Da
Monoisotopic Mass750.45543 Da
IUPAC Name10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O
InChI Identifier
InChI=1/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)53-33-31(46)29(44)24(20-50-33)52-34-32(47)30(45)28(43)23(19-42)51-34/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)
InChI KeyLYHMQMDZVIXWAJ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.68ChemAxon
pKa (Strongest Acidic)4.74ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area195.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity192.49 m³·mol⁻¹ChemAxon
Polarizability84.32 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available