NP-MRD: Showing NP-Card for 10-{[5-hydroxy-3,4-bis({[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-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (NP0250576)

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Record Information

Version

2.0

Created at

2022-09-07 13:26:06 UTC

Updated at

2022-09-07 13:26:06 UTC

NP-MRD ID

NP0250576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-{[5-hydroxy-3,4-bis({[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-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

Description

10-{[5-Hydroxy-3,4-bis({[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-icosahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 10-{[5-hydroxy-3,4-bis({[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-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is found in Guaiacum officinale. 10-{[5-Hydroxy-3,4-bis({[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-icosahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161515002D          

 75 83  0  0  0  0            999 V2000
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    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2020   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5230   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  9 58  1  0  0  0  0
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M  END

     RDKit          3D

161169  0  0  0  0  0  0  0  0999 V2000
    7.1288    3.0629    3.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362    1.8814    2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  9 11  1  0  0  0  0
 11 12  2  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
 15 17  1  0  0  0  0
 17 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
 24 26  1  0  0  0  0
 26 27  1  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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 39  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 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
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 19 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 15 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
  9 58  1  0  0  0  0
 14 58  1  0  0  0  0
 58 59  1  0  0  0  0
 11 60  1  0  0  0  0
  6 60  1  0  0  0  0
 60 61  1  0  0  0  0
  2 61  1  0  0  0  0
  6 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 65 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)OC(=O)C1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H86O22/c1-48(2)14-16-53(75-44(67)42-38(64)35(61)32(58)26(19-54)69-42)17-15-51(6)23(24(53)18-48)8-9-30-50(5)12-11-31(49(3,4)29(50)10-13-52(30,51)7)72-47-43(74-46-40(66)37(63)34(60)28(21-56)71-46)41(25(57)22-68-47)73-45-39(65)36(62)33(59)27(20-55)70-45/h8,24-43,45-47,54-66H,9-22H2,1-7H3

> <INCHI_KEY>
RPMSJSJMBRQBGH-UHFFFAOYSA-N

> <FORMULA>
C53H86O22

> <MOLECULAR_WEIGHT>
1075.249

> <EXACT_MASS>
1074.561074409

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
113.23100310947594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[5-hydroxy-3,4-bis({[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-icosahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
-1.03023633133333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.300057672941463

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.8385281340939

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752731047

> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000003

> <JCHEM_REFRACTIVITY>
257.54590000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[5-hydroxy-3,4-bis({[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-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -0.883  -6.610   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       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      19.044  -4.469   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.274  -3.135   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.044  -1.802   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.274  -0.468   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      19.044   0.866   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.584  -1.802   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      21.354  -0.468   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.354  -3.135   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.894  -3.135   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.584  -4.469   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      21.354  -5.803   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.964  -9.804   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.424  -9.804   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.654 -11.137   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.114 -11.137   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.344 -12.471   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.424 -12.471   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.654 -13.805   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.964 -12.471   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.734 -13.805   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      16.734 -11.137   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      18.274 -11.137   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.334 -11.137   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.206 -11.137   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.976  -9.804   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -2.516 -12.471   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -5.596 -15.138   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -0.206 -16.472   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -0.206 -13.805   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       1.334 -13.805   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   61                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   60   62                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   58                                             
CONECT   10    9                                                            
CONECT   11    9   12   60                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   58                                                  
CONECT   15   14   16   17   55                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   52                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   26   21   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   41   51                                                  
CONECT   51   50                                                            
CONECT   52   19   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52   15   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57    9   14   59                                             
CONECT   59   58                                                            
CONECT   60   11    6   61                                                  
CONECT   61   60    2                                                       
CONECT   62    6   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   74                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   70                                                  
CONECT   68   67   69                                                       
CONECT   69   68                                                            
CONECT   70   67   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   65   75                                                  
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  166    0
END

View in JSmol

Synonyms

Value	Source
10-{[5-hydroxy-3,4-bis({[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-icosahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid	Generator

Chemical Formula

C₅₃H₈₆O₂₂

Average Mass

1075.2490 Da

Monoisotopic Mass

1074.56107 Da

IUPAC Name

10-{[5-hydroxy-3,4-bis({[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-icosahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)OC(=O)C1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C53H86O22/c1-48(2)14-16-53(75-44(67)42-38(64)35(61)32(58)26(19-54)69-42)17-15-51(6)23(24(53)18-48)8-9-30-50(5)12-11-31(49(3,4)29(50)10-13-52(30,51)7)72-47-43(74-46-40(66)37(63)34(60)28(21-56)71-46)41(25(57)22-68-47)73-45-39(65)36(62)33(59)27(20-55)70-45/h8,24-43,45-47,54-66H,9-22H2,1-7H3

InChI Key

RPMSJSJMBRQBGH-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
Guaiacum officinale	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
Glucuronic acid or derivatives
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Pyran
Oxane
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
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	0.99	ALOGPS
logP	-1	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	353.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	257.55 m³·mol⁻¹	ChemAxon
Polarizability	113.23 Å³	ChemAxon
Number of Rings	9	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-{[5-hydroxy-3,4-bis({[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-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (NP0250576)

MOL for NP0250576 (10-{[5-hydroxy-3,4-bis({[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-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

3D MOL for NP0250576 (10-{[5-hydroxy-3,4-bis({[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-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

3D SDF for NP0250576 (10-{[5-hydroxy-3,4-bis({[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-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

3D-SDF for NP0250576 (10-{[5-hydroxy-3,4-bis({[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-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

PDB for NP0250576 (10-{[5-hydroxy-3,4-bis({[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-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

3D PDB for NP0250576 (10-{[5-hydroxy-3,4-bis({[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-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

SMILES for NP0250576 (10-{[5-hydroxy-3,4-bis({[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-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

INCHI for NP0250576 (10-{[5-hydroxy-3,4-bis({[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-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

Structure for NP0250576 (10-{[5-hydroxy-3,4-bis({[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-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

3D Structure for NP0250576 (10-{[5-hydroxy-3,4-bis({[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-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)