NP-MRD: Showing NP-Card for 7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate (NP0303723)

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Record Information

Version

2.0

Created at

2022-09-10 18:19:21 UTC

Updated at

2022-09-10 18:19:21 UTC

NP-MRD ID

NP0303723

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate

Description

7,7,12,16-Tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-14-yl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate is found in Astragalus cicer. 7,7,12,16-Tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-14-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171512202D          

 78 86  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 O   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
    9.7837    3.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6009    2.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1073    3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9245    3.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7291    2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4055    1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7163    0.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5882    1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0217   -0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 31  1  0  0  0  0
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 76 78  1  0  0  0  0
M  END


  Mrv1533004171512202D          

 78 86  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 O   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
    9.7837    3.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6009    2.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1073    3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9245    3.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7291    2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4055    1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7163    0.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5882    1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819    0.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042    4.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619    4.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510    5.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3574    5.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    6.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292    6.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183    7.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5392    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    4.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    2.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284    0.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217   -0.2127    0.0000 C   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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 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
 34 36  1  0  0  0  0
 36 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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 38 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 50 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 36 59  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 31 62  1  0  0  0  0
 34 62  1  0  0  0  0
 62 63  1  0  0  0  0
 54 64  1  0  0  0  0
 64 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
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 65 73  1  0  0  0  0
 73 74  1  0  0  0  0
 32 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 76 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)OC1OCC(O)C(O)C1O)C1C(CC2(C)C3CC(OC4OC(C)C(O)C(O)C4O)C4C5(CC35CCC12C)CCC(OC1OC(C)C(O)C(O)C1O)C4(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C55H92O23/c1-22(11-12-32(77-49-44(69)40(65)37(62)29(19-56)75-49)51(7,8)78-46-41(66)36(61)26(58)20-70-46)33-28(73-25(4)57)18-53(10)30-17-27(74-47-42(67)38(63)34(59)23(2)71-47)45-50(5,6)31(76-48-43(68)39(64)35(60)24(3)72-48)13-14-55(45)21-54(30,55)16-15-52(33,53)9/h22-24,26-49,56,58-69H,11-21H2,1-10H3

> <INCHI_KEY>
MAAMQCRKQCCEPR-UHFFFAOYSA-N

> <FORMULA>
C55H92O23

> <MOLECULAR_WEIGHT>
1121.318

> <EXACT_MASS>
1120.602939222

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
119.23971242578268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-1.128368322333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.097871545656002

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.678627229556605

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726925048104366

> <JCHEM_POLAR_SURFACE_AREA>
363.13000000000005

> <JCHEM_REFRACTIVITY>
267.32060000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-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  O   UNK     0      15.792   4.698   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      17.318   4.487   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.263   5.703   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.788   5.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.734   6.708   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.259   6.498   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      20.369   4.066   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.894   3.855   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      19.424   2.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      20.004   1.424   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.898   3.061   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.953   1.845   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.157   7.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.941   8.286   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.373   6.395   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.102   8.556   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.522   9.983   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.467  11.198   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.887  12.625   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.361  12.836   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.781  14.262   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.416  11.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.890  11.830   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.996  10.193   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.051   8.977   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.122  -1.900   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.638  -1.629   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.631  -2.807   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.147  -2.536   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.108  -4.255   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.101  -5.432   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.592  -4.526   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.069  -5.974   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.599  -3.349   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.083  -3.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -1.357   3.715   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -2.873   3.444   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -3.866   4.621   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -5.382   4.350   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.343   6.070   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -4.335   7.247   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -1.827   6.341   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -1.304   7.789   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -0.834   5.164   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       0.682   5.435   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      12.418   0.596   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      13.866   0.073   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      11.241  -0.397   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    7   17                                                  
CONECT   17   16                                                            
CONECT   18    5   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29                                                            
CONECT   31    2   32   62                                                  
CONECT   32   31   33   75                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   62                                             
CONECT   35   34                                                            
CONECT   36   34   37   59                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   50                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   40   49                                                  
CONECT   49   48                                                            
CONECT   50   38   51   57                                                  
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55   64                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   50   58   59                                             
CONECT   58   57   59                                                       
CONECT   59   58   36   57   60                                             
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   31   34   63                                             
CONECT   63   62                                                            
CONECT   64   54   65                                                       
CONECT   65   64   66   73                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   65   74                                                  
CONECT   74   73                                                            
CONECT   75   32   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  172    0
END

View in JSmol

Synonyms

Value	Source
7,7,12,16-Tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0,.0,.0,]octadecan-14-yl acetic acid	Generator
7,7,12,16-Tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetic acid	Generator

Chemical Formula

C₅₅H₉₂O₂₃

Average Mass

1121.3180 Da

Monoisotopic Mass

1120.60294 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)OC1OCC(O)C(O)C1O)C1C(CC2(C)C3CC(OC4OC(C)C(O)C(O)C4O)C4C5(CC35CCC12C)CCC(OC1OC(C)C(O)C(O)C1O)C4(C)C)OC(C)=O

InChI Identifier

InChI=1S/C55H92O23/c1-22(11-12-32(77-49-44(69)40(65)37(62)29(19-56)75-49)51(7,8)78-46-41(66)36(61)26(58)20-70-46)33-28(73-25(4)57)18-53(10)30-17-27(74-47-42(67)38(63)34(59)23(2)71-47)45-50(5,6)31(76-48-43(68)39(64)35(60)24(3)72-48)13-14-55(45)21-54(30,55)16-15-52(33,53)9/h22-24,26-49,56,58-69H,11-21H2,1-10H3

InChI Key

MAAMQCRKQCCEPR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Astragalus cicer	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpene saponin
Triterpene glycoside
Cycloartanol-skeleton
Triterpenoid
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Bile acid, alcohol, or derivatives
Steroid ester
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Primary alcohol
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	-0.14	ALOGPS
logP	-1.1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	363.13 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	267.32 m³·mol⁻¹	ChemAxon
Polarizability	119.24 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 7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate (NP0303723)

MOL for NP0303723 (7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

3D MOL for NP0303723 (7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

3D SDF for NP0303723 (7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

3D-SDF for NP0303723 (7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

PDB for NP0303723 (7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

3D PDB for NP0303723 (7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

SMILES for NP0303723 (7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

INCHI for NP0303723 (7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

Structure for NP0303723 (7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

3D Structure for NP0303723 (7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)