NP-MRD: Showing NP-Card for Acutoside C (NP0084788)

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Record Information

Version

2.0

Created at

2022-04-29 05:26:18 UTC

Updated at

2022-04-29 05:26:18 UTC

NP-MRD ID

NP0084788

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acutoside C

Description

Acutoside C 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. Acutoside C is found in Luffa acutangula . Acutoside C is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241209382D          

 84 93  0  0  0  0            999 V2000
   -1.0711   -2.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4998   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7848   -2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0711   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
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  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
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M  END

     RDKit          3D

178187  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241209382D          

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    3.9298   -1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   -1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -2.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -2.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -2.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   -2.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   -0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    1.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884    1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    2.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172    3.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    2.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884    3.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884    4.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172    1.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735   -3.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5022   -3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2172   -3.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5022   -2.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872   -2.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735   -2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735   -1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586   -3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  1 84  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 68  1  0  0  0  0
 18 19  1  0  0  0  0
 18 74  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 76  1  0  0  0  0
 21 22  1  0  0  0  0
 21 82  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 38  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  2  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 44  1  0  0  0  0
 41 42  1  0  0  0  0
 41 48  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  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
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 51  1  0  0  0  0
 50 56  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 57  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
 59 63  1  0  0  0  0
 60 61  1  0  0  0  0
 60 67  1  0  0  0  0
 61 62  1  0  0  0  0
 61 65  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 73  1  0  0  0  0
 70 71  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 81  1  0  0  0  0
 78 79  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084788

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC4(C)C(=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC45C)C2CC(C)(C)C(O)C3)C(O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H94O26/c1-23-44(81-47-41(71)34(64)26(61)21-75-47)40(70)43(73)48(77-23)82-45-35(65)27(62)22-76-50(45)84-52(74)58-16-15-56(7)24(25(58)17-53(2,3)32(63)18-58)9-10-31-55(6)13-12-33(54(4,5)30(55)11-14-57(31,56)8)80-51-46(39(69)37(67)29(20-60)79-51)83-49-42(72)38(68)36(66)28(19-59)78-49/h9,23,25-51,59-73H,10-22H2,1-8H3

> <INCHI_KEY>
YPIXJXFNNXQYKL-UHFFFAOYSA-N

> <FORMULA>
C58H94O26

> <MOLECULAR_WEIGHT>
1207.3514

> <EXACT_MASS>
1206.60333318

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
126.1735699835796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-1.6798084589999998

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.176482525879091

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.747992162239834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686752349186

> <JCHEM_POLAR_SURFACE_AREA>
412.8200000000001

> <JCHEM_REFRACTIVITY>
283.7557

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.999  -4.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.999  -6.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.332  -7.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.666  -6.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.666  -3.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.666  -4.800   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.332  -4.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.332  -2.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.999  -1.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.665  -2.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.667  -1.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.667  -0.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.001  -4.030   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.333  -4.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.333  -6.340   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.668  -7.110   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -10.003  -6.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.003  -4.800   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.668  -4.030   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.668  -2.490   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.333  -1.720   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.001  -2.490   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.992  -8.291   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.001  -7.110   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.010  -8.291   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.665  -5.570   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.665  -4.030   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.667  -4.800   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.002  -4.030   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.002  -2.490   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.334  -1.720   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.334  -0.180   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.669   0.590   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.014   1.768   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.002   0.590   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.993   1.768   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.334  -4.800   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.334  -3.260   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.669  -2.490   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.001  -3.260   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.336  -2.490   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.668  -3.260   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.002  -2.490   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.001  -4.800   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.336  -5.570   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.668  -4.800   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.002  -5.570   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       7.336  -0.950   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.668  -0.180   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.668   1.360   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.336   2.130   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.002  -0.950   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.337  -0.180   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.672  -0.950   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.002   3.670   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.002   2.130   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.337   1.360   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      12.672   2.130   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      12.672   3.670   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.004   4.440   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.004   5.980   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      15.339   6.750   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      11.337   4.440   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      11.337   5.980   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.672   6.750   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      12.672   8.291   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      15.339   3.670   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -11.337  -7.110   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -12.669  -6.340   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -14.004  -7.110   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -15.339  -6.340   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -14.004  -4.030   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -12.669  -4.800   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -11.337  -4.030   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0     -11.337  -2.490   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -10.003  -1.720   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0     -10.003  -0.180   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -11.337   0.590   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -11.337   2.130   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -8.668   2.130   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -8.668   0.590   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -7.333  -0.180   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -6.001   0.590   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -1.229  -6.134   0.000  0.00  0.00           C+0
CONECT    1    2    7   27   84                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6   24                                                  
CONECT    5    6                                                            
CONECT    6    4    5    7   13                                             
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   35                                                       
CONECT   13    6   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   68                                                  
CONECT   18   17   19   74                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   76                                                  
CONECT   21   20   22   82                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    4   15   23   25                                             
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    1   10   26   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   11   29   31   38                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   12   32   34   36                                             
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   30   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42                                                            
CONECT   44   40   45                                                       
CONECT   45   44   46                                                       
CONECT   46   42   45   47                                                  
CONECT   47   46                                                            
CONECT   48   41   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50                                                            
CONECT   52   49   53                                                       
CONECT   53   52   54   57                                                  
CONECT   54   53                                                            
CONECT   55   56                                                            
CONECT   56   50   55   57                                                  
CONECT   57   53   56   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60   62   65                                                  
CONECT   62   61                                                            
CONECT   63   59   64                                                       
CONECT   64   63   65                                                       
CONECT   65   61   64   66                                                  
CONECT   66   65                                                            
CONECT   67   60                                                            
CONECT   68   17   69                                                       
CONECT   69   68   70   73                                                  
CONECT   70   69   71                                                       
CONECT   71   70                                                            
CONECT   72   73                                                            
CONECT   73   69   72   74                                                  
CONECT   74   18   73   75                                                  
CONECT   75   74                                                            
CONECT   76   20   77                                                       
CONECT   77   76   78   81                                                  
CONECT   78   77   79                                                       
CONECT   79   78                                                            
CONECT   80   81                                                            
CONECT   81   77   80   82                                                  
CONECT   82   21   81   83                                                  
CONECT   83   82                                                            
CONECT   84    1                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  186    0
END

View in JSmol

Synonyms

Value	Source
3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₅₈H₉₄O₂₆

Average Mass

1207.3514 Da

Monoisotopic Mass

1206.60333 Da

IUPAC Name

3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC4(C)C(=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC45C)C2CC(C)(C)C(O)C3)C(O)C(O)C1OC1OCC(O)C(O)C1O

InChI Identifier

InChI=1S/C58H94O26/c1-23-44(81-47-41(71)34(64)26(61)21-75-47)40(70)43(73)48(77-23)82-45-35(65)27(62)22-76-50(45)84-52(74)58-16-15-56(7)24(25(58)17-53(2,3)32(63)18-58)9-10-31-55(6)13-12-33(54(4,5)30(55)11-14-57(31,56)8)80-51-46(39(69)37(67)29(20-60)79-51)83-49-42(72)38(68)36(66)28(19-59)78-49/h9,23,25-51,59-73H,10-22H2,1-8H3

InChI Key

YPIXJXFNNXQYKL-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Luffa acutangula	Plant	KNApSAcK

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
Triterpenoid
Oligosaccharide
Fatty acyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	0.29	ALOGPS
logP	-1.7	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	412.82 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	283.76 m³·mol⁻¹	ChemAxon
Polarizability	126.17 Å³	ChemAxon
Number of Rings	10	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

HMDB0041138

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021023

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

131753039

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Acutoside C (NP0084788)

MOL for NP0084788 (Acutoside C)

3D MOL for NP0084788 (Acutoside C)

3D SDF for NP0084788 (Acutoside C)

3D-SDF for NP0084788 (Acutoside C)

PDB for NP0084788 (Acutoside C)

3D PDB for NP0084788 (Acutoside C)

SMILES for NP0084788 (Acutoside C)

INCHI for NP0084788 (Acutoside C)

Structure for NP0084788 (Acutoside C)

3D Structure for NP0084788 (Acutoside C)