NP-MRD: Showing NP-Card for 2-[(4,5-dihydroxy-6-{[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol (NP0248838)

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Record Information

Version

2.0

Created at

2022-09-07 11:14:24 UTC

Updated at

2022-09-07 11:14:24 UTC

NP-MRD ID

NP0248838

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(4,5-dihydroxy-6-{[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

Description

2-[(4,5-Dihydroxy-6-{[4-hydroxy-1,2,9,14,18,18-hexamethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-20-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 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. 2-[(4,5-dihydroxy-6-{[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol is found in Glinus lotoides. Based on a literature review very few articles have been published on 2-[(4,5-dihydroxy-6-{[4-hydroxy-1,2,9,14,18,18-hexamethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-20-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072213142D          

 73 81  0  0  0  0            999 V2000
   10.0518   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4237   -2.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988   -2.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755   -1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506   -1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4455   -3.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6720   -3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   -3.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 64  1  0  0  0  0
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  2 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END

     RDKit          3D

161169  0  0  0  0  0  0  0  0999 V2000
   12.2508    0.3392    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3173    1.4297    0.3913 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0241    1.0837    0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2685    2.1139    1.2628 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9371    1.7566    1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006    1.7096    2.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5678    0.3040    2.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2474   -0.0063    0.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2939   -3.5747   -1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -4.7403   -0.6775 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6842   -5.6705   -1.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1726   -7.5806   -1.1602 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5805   -8.4850   -0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -6.6888   -0.4866 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4409   -7.1905   -0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -5.2602   -1.0314 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2918    1.6728   -2.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -1.3286   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -1.9894    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5589    2.2995    0.5967 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072213142D          

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    5.3502    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538   -0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554    0.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020   -0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8470   -3.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455   -3.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6720   -3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   -3.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0735   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984   -2.3447    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  1  0  0  0  0
 10 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 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
 35 37  1  0  0  0  0
 37 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
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
 39 55  1  0  0  0  0
 35 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 34 59  1  0  0  0  0
 29 59  1  0  0  0  0
 59 60  1  0  0  0  0
 16 61  1  0  0  0  0
 11 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
  9 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
  6 66  1  0  0  0  0
 66 67  1  0  0  0  0
  4 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
  2 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248838

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2COC(OC3CCC4(C)C5CCC6C7(C)CCC(C7C(O)CC6(C)C5(C)CC(OC5OCC(O)C(O)C5O)C4C3(C)C)C(C)(C)OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H88O21/c1-21-32(56)36(60)40(64)45(68-21)71-27-20-67-44(39(63)35(27)59)72-30-13-15-50(7)29-11-10-28-49(6)14-12-22(48(4,5)73-46-41(65)37(61)34(58)26(18-53)70-46)31(49)23(54)16-51(28,8)52(29,9)17-25(42(50)47(30,2)3)69-43-38(62)33(57)24(55)19-66-43/h21-46,53-65H,10-20H2,1-9H3

> <INCHI_KEY>
RDXCULXTGKDVSA-UHFFFAOYSA-N

> <FORMULA>
C52H88O21

> <MOLECULAR_WEIGHT>
1049.255

> <EXACT_MASS>
1048.581809854

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
113.2464317488504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-6-{[4-hydroxy-1,2,9,14,18,18-hexamethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-20-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_LOGP>
-0.9907609890000004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.09761353120129

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67837868065297

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726843416504993

> <JCHEM_POLAR_SURFACE_AREA>
336.83000000000004

> <JCHEM_REFRACTIVITY>
252.2594000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-6-{[4-hydroxy-1,2,9,14,18,18-hexamethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-20-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      18.763  -1.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.014  -3.078   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.474  -3.102   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.724  -4.447   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.184  -4.470   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.394  -3.149   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.854  -3.172   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.064  -1.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.814  -0.505   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.024   0.817   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.484   0.793   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.734  -0.552   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.194  -0.575   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.404   0.747   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.655  -0.599   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.154   2.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.364   3.414   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.113   4.759   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.323   6.081   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.783   6.057   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.993   7.379   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.743   8.724   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.953  10.046   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.283   8.748   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.032  10.093   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.073   7.426   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.613   7.449   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.824   3.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.074   2.045   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.284   3.367   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.864   0.723   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.115  -0.622   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.575  -0.645   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.785   0.676   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.245   0.653   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.893  -0.744   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.768  -0.507   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.184   0.098   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.047   1.632   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.207   2.645   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.219   1.485   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.194   3.805   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.367   3.658   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.824   3.159   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.121   1.648   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.578   1.150   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.875  -0.361   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.333  -0.859   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.738   2.163   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.195   1.665   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.441   3.674   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.601   4.687   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.984   4.172   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.686   5.683   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.545   1.975   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.204   3.320   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.586   4.642   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       1.744   3.343   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.534   2.022   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.350   3.550   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.694   2.115   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.724   3.655   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.987   2.951   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.354  -0.482   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      14.103   0.864   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      14.144  -1.803   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      15.684  -1.780   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      16.514  -5.769   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      15.765  -7.114   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      18.054  -5.745   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      18.845  -7.067   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      18.804  -4.400   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      20.344  -4.377   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   72                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   68                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   66                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   64                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   61                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   31                                             
CONECT   15   14                                                            
CONECT   16   14   17   61                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26                                                            
CONECT   28   17   29                                                       
CONECT   29   28   30   31   59                                             
CONECT   30   29                                                            
CONECT   31   29   14   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   59                                                  
CONECT   35   34   36   37   55                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   55                                                  
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   44   54                                                  
CONECT   54   53                                                            
CONECT   55   39   35   56                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   34   29   60                                             
CONECT   60   59                                                            
CONECT   61   16   11   62   63                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64    9   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64    6   67                                                  
CONECT   67   66                                                            
CONECT   68    4   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70    2   73                                                  
CONECT   73   72                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  162    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₈₈O₂₁

Average Mass

1049.2550 Da

Monoisotopic Mass

1048.58181 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1OC(OC2COC(OC3CCC4(C)C5CCC6C7(C)CCC(C7C(O)CC6(C)C5(C)CC(OC5OCC(O)C(O)C5O)C4C3(C)C)C(C)(C)OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C52H88O21/c1-21-32(56)36(60)40(64)45(68-21)71-27-20-67-44(39(63)35(27)59)72-30-13-15-50(7)29-11-10-28-49(6)14-12-22(48(4,5)73-46-41(65)37(61)34(58)26(18-53)70-46)31(49)23(54)16-51(28,8)52(29,9)17-25(42(50)47(30,2)3)69-43-38(62)33(57)24(55)19-66-43/h21-46,53-65H,10-20H2,1-9H3

InChI Key

RDXCULXTGKDVSA-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
Glinus lotoides	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
Hopane-skeleton
Triterpenoid
12-hydroxysteroid
Hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

163025138

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(4,5-dihydroxy-6-{[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol (NP0248838)

MOL for NP0248838 (2-[(4,5-dihydroxy-6-{[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

3D MOL for NP0248838 (2-[(4,5-dihydroxy-6-{[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

3D SDF for NP0248838 (2-[(4,5-dihydroxy-6-{[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

3D-SDF for NP0248838 (2-[(4,5-dihydroxy-6-{[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

PDB for NP0248838 (2-[(4,5-dihydroxy-6-{[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

3D PDB for NP0248838 (2-[(4,5-dihydroxy-6-{[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

SMILES for NP0248838 (2-[(4,5-dihydroxy-6-{[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

INCHI for NP0248838 (2-[(4,5-dihydroxy-6-{[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

Structure for NP0248838 (2-[(4,5-dihydroxy-6-{[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

3D Structure for NP0248838 (2-[(4,5-dihydroxy-6-{[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)