NP-MRD: Showing NP-Card for 2-{[3-hydroxy-6-(9-hydroxy-7,7,12,16-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0304148)

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Record Information

Version

2.0

Created at

2022-09-10 19:01:56 UTC

Updated at

2022-09-10 19:01:56 UTC

NP-MRD ID

NP0304148

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[3-hydroxy-6-(9-hydroxy-7,7,12,16-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-{[9-Hydroxy-15-(5-hydroxy-6-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-7,7,12,16-tetramethyl-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. 2-{[9-Hydroxy-15-(5-hydroxy-6-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-7,7,12,16-tetramethyl-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507142D          

 66 73  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
    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
    9.9791    4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4855    5.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3027    5.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8091    5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6263    5.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136    4.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4309    4.1323    0.0000 O   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
   11.4182    2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900    3.7066    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
    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
    2.2123   -0.3873    0.0000 O   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
    1.4327    0.0995    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
   -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
    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
    7.5736   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3495   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947   -1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9429   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881   -2.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5362   -1.5566    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
    5.2458    0.0676    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 43 44  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 46 53  1  0  0  0  0
 53 54  1  0  0  0  0
 23 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
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 56 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

     RDKit          3D

146153  0  0  0  0  0  0  0  0999 V2000
   -1.7260   -2.9085    2.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -2.0856    1.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2670   -1.1319    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -0.2642    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9490    0.6536    1.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3473    1.4709    2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234    1.3679    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095    2.2470   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396    0.2949   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8171    2.0190    0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7358    2.7403    0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7196    4.1085    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8593    6.1638    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2163   -7.2982    0.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2735   -5.7878    0.3354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5590   -5.4071   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241507142D          

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M  END
> <DATABASE_ID>
NP0304148

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O19/c1-20(8-9-27(52)43(4,5)66-41-37(60)34(57)32(55)25(17-49)64-41)29-23(62-40-36(59)33(56)31(54)24(16-48)63-40)15-45(7)26-14-21(50)38-42(2,3)28(65-39-35(58)30(53)22(51)18-61-39)10-11-47(38)19-46(26,47)13-12-44(29,45)6/h20-41,48-60H,8-19H2,1-7H3

> <INCHI_KEY>
HJCCJZGOBHFQSX-UHFFFAOYSA-N

> <FORMULA>
C47H80O19

> <MOLECULAR_WEIGHT>
949.138

> <EXACT_MASS>
948.529380356

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
102.52875170176402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-hydroxy-6-(9-hydroxy-7,7,12,16-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.8924780203333322

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202456972706099

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757417752533641

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377534596497

> <JCHEM_POLAR_SURFACE_AREA>
318.37

> <JCHEM_REFRACTIVITY>
228.84320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-hydroxy-6-(9-hydroxy-7,7,12,16-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-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      16.157   7.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.941   8.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.373   6.395   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.102   8.556   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.628   8.346   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.573   9.561   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      21.098   9.351   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.044  10.567   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.569  10.356   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      21.679   7.924   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      23.204   7.714   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.734   6.708   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.314   5.282   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.208   6.919   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.263   5.703   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.888   1.089   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.105  -0.088   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.418  -1.536   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.934  -1.807   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.457  -3.256   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.927  -0.630   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.443  -0.901   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.404   0.818   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.396   1.996   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.418   0.596   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.866   0.073   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      14.137  -1.443   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.586  -1.967   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      15.857  -3.483   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      12.960  -2.436   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      13.231  -3.952   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      11.512  -1.913   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      10.334  -2.906   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      11.241  -0.397   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       9.792   0.126   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    2   23   43                                                  
CONECT   23   22   24   55                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   43                                             
CONECT   26   25                                                            
CONECT   27   25   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   38                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   31   39   40                                             
CONECT   39   38   40                                                       
CONECT   40   39   27   38   41                                             
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   22   25   44                                             
CONECT   44   43                                                            
CONECT   45   35   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   46   54                                                  
CONECT   54   53                                                            
CONECT   55   23   56                                                       
CONECT   56   55   57   65                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   58   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   56   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₈₀O₁₉

Average Mass

949.1380 Da

Monoisotopic Mass

948.52938 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C47H80O19/c1-20(8-9-27(52)43(4,5)66-41-37(60)34(57)32(55)25(17-49)64-41)29-23(62-40-36(59)33(56)31(54)24(16-48)63-40)15-45(7)26-14-21(50)38-42(2,3)28(65-39-35(58)30(53)22(51)18-61-39)10-11-47(38)19-46(26,47)13-12-44(29,45)6/h20-41,48-60H,8-19H2,1-7H3

InChI Key

HJCCJZGOBHFQSX-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
24-hydroxysteroid
23-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
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	-0.67	ALOGPS
logP	-1.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	318.37 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	228.84 m³·mol⁻¹	ChemAxon
Polarizability	102.53 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 2-{[3-hydroxy-6-(9-hydroxy-7,7,12,16-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0304148)

MOL for NP0304148 (2-{[3-hydroxy-6-(9-hydroxy-7,7,12,16-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0304148 (2-{[3-hydroxy-6-(9-hydroxy-7,7,12,16-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0304148 (2-{[3-hydroxy-6-(9-hydroxy-7,7,12,16-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0304148 (2-{[3-hydroxy-6-(9-hydroxy-7,7,12,16-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0304148 (2-{[3-hydroxy-6-(9-hydroxy-7,7,12,16-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0304148 (2-{[3-hydroxy-6-(9-hydroxy-7,7,12,16-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0304148 (2-{[3-hydroxy-6-(9-hydroxy-7,7,12,16-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0304148 (2-{[3-hydroxy-6-(9-hydroxy-7,7,12,16-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0304148 (2-{[3-hydroxy-6-(9-hydroxy-7,7,12,16-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0304148 (2-{[3-hydroxy-6-(9-hydroxy-7,7,12,16-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)