NP-MRD: Showing NP-Card for 6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0316343)

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Record Information

Version

2.0

Created at

2022-09-11 15:28:51 UTC

Updated at

2022-09-11 15:28:52 UTC

NP-MRD ID

NP0316343

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

6-{[2-({7-Carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is found in Abrus precatorius. 6-{[2-({7-Carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161502132D          

 58 65  0  0  0  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    1.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -1.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    0.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074    2.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    2.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -1.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -0.5337    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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 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
 14 16  1  0  0  0  0
 16 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
 20 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
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 27  1  0  0  0  0
 25 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
 11 30  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 44 51  1  0  0  0  0
 51 52  1  0  0  0  0
 46 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 20 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
M  END

     RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
    9.6501    3.0097    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1420    1.9168    1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514    0.6294    2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388   -0.4467    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356    0.0402    0.3976 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2039   -1.0362   -0.5568 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871   -1.1723   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716   -0.9713   -1.4665 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0192    0.1544   -2.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    0.6089   -2.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    0.1837   -1.2174 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4185    1.2404   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -0.0192   -1.0713 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7059    1.0839   -1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754    0.5030   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    0.6181   -0.0484 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8628   -0.1930    0.7895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2765   -1.3537    1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4277    2.1912   -3.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2191    0.7060   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1958   -1.4967   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161502132D          

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M  END
> <DATABASE_ID>
NP0316343

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC1OC(CO)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C4(C)C(O)=O)C1CC=C(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O16/c1-18-6-7-21(54-34(18)51)19(2)20-10-12-39(4)23-8-9-24-40(5,37(52)53)25(11-13-41(24)17-42(23,41)15-14-38(20,39)3)56-36-32(28(46)26(44)22(16-43)55-36)58-35-30(48)27(45)29(47)31(57-35)33(49)50/h6,19-32,35-36,43-48H,7-17H2,1-5H3,(H,49,50)(H,52,53)

> <INCHI_KEY>
KLBQQJXKVACGIQ-UHFFFAOYSA-N

> <FORMULA>
C42H62O16

> <MOLECULAR_WEIGHT>
822.942

> <EXACT_MASS>
822.403785916

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
87.3704435041625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.2986904850000007

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.135848592075366

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0888320197785784

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674375631842

> <JCHEM_POLAR_SURFACE_AREA>
259.2

> <JCHEM_REFRACTIVITY>
198.26190000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <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      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.792   4.698   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.318   4.487   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.847   3.482   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.427   2.056   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.321   3.693   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.888   1.089   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.105  -0.088   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.418  -1.536   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.574  -2.714   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.090  -2.442   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.934  -1.807   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.457  -3.256   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.927  -0.630   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.443  -0.901   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.404   0.818   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.396   1.996   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.912   1.725   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.436   0.276   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.952   0.005   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.944   1.183   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.460   0.911   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.421   2.631   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.414   3.808   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.905   2.902   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.382   4.350   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.475  -1.443   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.991  -1.714   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.482  -2.621   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.192  -0.078   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.687  -0.996   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3                                                       
CONECT   11    2   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   30                                             
CONECT   15   14                                                            
CONECT   16   14   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22   56                                             
CONECT   21   20                                                            
CONECT   22   20   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26   27                                             
CONECT   26   25   27                                                       
CONECT   27   26   16   25   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   11   14   31                                             
CONECT   31   30                                                            
CONECT   32   22   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   44   52                                                  
CONECT   52   51                                                            
CONECT   53   46   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   20   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Value	Source
6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₂H₆₂O₁₆

Average Mass

822.9420 Da

Monoisotopic Mass

822.40379 Da

IUPAC Name

6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC1OC(CO)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C4(C)C(O)=O)C1CC=C(C)C(=O)O1

InChI Identifier

InChI=1S/C42H62O16/c1-18-6-7-21(54-34(18)51)19(2)20-10-12-39(4)23-8-9-24-40(5,37(52)53)25(11-13-41(24)17-42(23,41)15-14-38(20,39)3)56-36-32(28(46)26(44)22(16-43)55-36)58-35-30(48)27(45)29(47)31(57-35)33(49)50/h6,19-32,35-36,43-48H,7-17H2,1-5H3,(H,49,50)(H,52,53)

InChI Key

KLBQQJXKVACGIQ-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
Abrus precatorius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Withanolide-glycoside
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Steroid-glucuronide-skeleton
Triterpenoid
Withanolide-skeleton
Steroid lactone
4-carboxy steroid
Steroid acid
15-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Dihydropyranone
Oxane
Pyran
Fatty acyl
Hydroxy acid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Lactone
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	2.13	ALOGPS
logP	2.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	198.26 m³·mol⁻¹	ChemAxon
Polarizability	87.37 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

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 6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0316343)

MOL for NP0316343 (6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for NP0316343 (6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for NP0316343 (6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for NP0316343 (6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for NP0316343 (6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for NP0316343 (6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for NP0316343 (6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for NP0316343 (6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for NP0316343 (6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for NP0316343 (6-{[2-({7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)