Np mrd loader

Showing NP-Card for 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester (NP0336439)

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Record Information
Version2.0
Created at2024-09-11 06:16:04 UTC
Updated at2024-09-11 06:16:04 UTC
NP-MRD IDNP0336439
Secondary Accession NumbersNone
Natural Product Identification
Common Name22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester
Description22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review very few articles have been published on 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336439 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)


  Mrv2104 05262308482D          

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M  END
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3D MOL for NP0336439 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

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3D SDF for NP0336439 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

  Mrv2104 05262308482D          

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   -3.0370    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4890   -6.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293   -4.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4763   -7.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637   -4.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2327   -4.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418   -7.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6109   -3.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -0.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966   -1.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5436   -5.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810   -4.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311   -2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2200   -6.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765   -3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547   -1.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 21  1  1  0  0  0  0
 21 14  1  0  0  0  0
 22  2  1  0  0  0  0
 22 21  2  0  0  0  0
 23  3  1  0  0  0  0
 24  4  1  0  0  0  0
 25  5  1  0  0  0  0
 26  8  2  0  0  0  0
 26 15  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 29 23  1  0  0  0  0
 30 11  1  0  0  0  0
 30 28  1  0  0  0  0
 31 12  1  0  0  0  0
 31 28  1  0  0  0  0
 32 14  1  0  0  0  0
 32 23  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 16  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 36  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 45 41  1  0  0  0  0
 46 42  1  0  0  0  0
 47 44  1  0  0  0  0
 48 35  1  0  0  0  0
 48 44  1  0  0  0  0
 49 43  1  0  0  0  0
 50 22  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 53 47  1  0  0  0  0
 54 49  1  0  0  0  0
 55  6  1  0  0  0  0
 55 13  1  0  0  0  0
 55 29  1  0  0  0  0
 55 30  1  0  0  0  0
 56  7  1  0  0  0  0
 56 26  1  0  0  0  0
 56 31  1  0  0  0  0
 56 37  1  0  0  0  0
 57 17  1  0  0  0  0
 58 18  1  0  0  0  0
 59 19  1  0  0  0  0
 60 24  2  0  0  0  0
 61 25  2  0  0  0  0
 62 37  1  0  0  0  0
 63 38  1  0  0  0  0
 64 39  1  0  0  0  0
 65 40  1  0  0  0  0
 66 41  1  0  0  0  0
 67 42  1  0  0  0  0
 68 43  1  0  0  0  0
 69 44  1  0  0  0  0
 70 45  1  0  0  0  0
 71 46  1  0  0  0  0
 72 47  1  0  0  0  0
 73 50  2  0  0  0  0
 74 20  1  0  0  0  0
 74 24  1  0  0  0  0
 75 25  1  0  0  0  0
 75 32  1  0  0  0  0
 76 27  1  0  0  0  0
 76 51  1  0  0  0  0
 77 33  1  0  0  0  0
 77 51  1  0  0  0  0
 78 34  1  0  0  0  0
 78 52  1  0  0  0  0
 79 35  1  0  0  0  0
 79 53  1  0  0  0  0
 80 36  1  0  0  0  0
 80 54  1  0  0  0  0
 81 48  1  0  0  0  0
 81 52  1  0  0  0  0
 82 49  1  0  0  0  0
 82 53  1  0  0  0  0
 83 50  1  0  0  0  0
 83 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)OC(C)=O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C56H88O27/c1-21(22(2)50(73)83-54-49(43(68)40(65)36(80-54)20-74-24(4)60)82-53-47(72)44(69)48(35(19-59)79-53)81-52-46(71)42(67)39(64)34(18-58)78-52)14-32(75-25(5)61)23(3)29-10-11-30-28-9-8-26-15-27(76-51-45(70)41(66)38(63)33(17-57)77-51)16-37(62)56(26,7)31(28)12-13-55(29,30)6/h8,23,27-49,51-54,57-59,62-72H,9-20H2,1-7H3/b22-21-

> <INCHI_KEY>
VGFQIQCRTFAIEC-DQRAZIAONA-N

> <FORMULA>
C56H88O27

> <MOLECULAR_WEIGHT>
1193.293

> <EXACT_MASS>
1192.551297574

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
124.05649200312185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-(acetyloxy)-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate

> <JCHEM_LOGP>
-2.9349973263333307

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.183818843311602

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750329148131376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649402334312113

> <JCHEM_POLAR_SURFACE_AREA>
426.7300000000002

> <JCHEM_REFRACTIVITY>
278.50419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-(acetyloxy)-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336439 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)
Download
PDB for NP0336439 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      14.458   2.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.619  -0.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.302   4.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.736  -4.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.247   5.662   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.988   1.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.811  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.637   5.479   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.152  -9.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.160 -11.034   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.787  -4.907   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.513   1.172   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.094  -0.254   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.681  -3.270   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.772   5.452   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.160   4.031   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.207 -10.661   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.105  -9.818   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.313  -5.117   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.676   3.760   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.787 -12.087   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.893  -6.544   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.200   2.311   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.842 -13.303   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.419  -6.755   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.576  -8.813   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.207   1.134   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.317 -13.092   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.995  -7.387   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.630 -10.029   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.364  -5.539   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.148  -1.470   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.691   1.405   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.736 -11.666   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.470  -7.176   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.783  -4.112   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.397   1.854   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -3.630   6.657   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      23.678  -9.656   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      12.634 -10.823   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.101  -1.843   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.717   6.668   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -5.669   4.937   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      23.313 -12.298   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       9.948  -7.760   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -6.716   2.040   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      21.422 -14.729   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      12.999  -8.181   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      19.101  -9.024   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -4.730  -0.314   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      18.371 -14.308   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      17.940  -6.171   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      11.623  -1.259   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       8.207  -3.480   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      12.353   4.025   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -2.168   2.854   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      19.681 -10.450   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      14.525  -8.392   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      11.258  -3.902   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      17.211 -11.455   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      14.889  -5.749   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      13.729  -2.897   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   55                                                            
CONECT    7   56                                                            
CONECT    8    9   26                                                       
CONECT    9    8   28                                                       
CONECT   10   11   29                                                       
CONECT   11   10   30                                                       
CONECT   12   13   31                                                       
CONECT   13   12   55                                                       
CONECT   14   21   32                                                       
CONECT   15   26   27                                                       
CONECT   16   27   37                                                       
CONECT   17   33   57                                                       
CONECT   18   34   58                                                       
CONECT   19   35   59                                                       
CONECT   20   36   74                                                       
CONECT   21    1   14   22                                                  
CONECT   22    2   21   50                                                  
CONECT   23    3   29   32                                                  
CONECT   24    4   60   74                                                  
CONECT   25    5   61   75                                                  
CONECT   26    8   15   56                                                  
CONECT   27   15   16   76                                                  
CONECT   28    9   30   31                                                  
CONECT   29   10   23   55                                                  
CONECT   30   11   28   55                                                  
CONECT   31   12   28   56                                                  
CONECT   32   14   23   75                                                  
CONECT   33   17   38   77                                                  
CONECT   34   18   39   78                                                  
CONECT   35   19   48   79                                                  
CONECT   36   20   40   80                                                  
CONECT   37   16   56   62                                                  
CONECT   38   33   41   63                                                  
CONECT   39   34   42   64                                                  
CONECT   40   36   43   65                                                  
CONECT   41   38   45   66                                                  
CONECT   42   39   46   67                                                  
CONECT   43   40   49   68                                                  
CONECT   44   47   48   69                                                  
CONECT   45   41   51   70                                                  
CONECT   46   42   52   71                                                  
CONECT   47   44   53   72                                                  
CONECT   48   35   44   81                                                  
CONECT   49   43   54   82                                                  
CONECT   50   22   73   83                                                  
CONECT   51   45   76   77                                                  
CONECT   52   46   78   81                                                  
CONECT   53   47   79   82                                                  
CONECT   54   49   80   83                                                  
CONECT   55    6   13   29   30                                             
CONECT   56    7   26   31   37                                             
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
CONECT   64   39                                                            
CONECT   65   40                                                            
CONECT   66   41                                                            
CONECT   67   42                                                            
CONECT   68   43                                                            
CONECT   69   44                                                            
CONECT   70   45                                                            
CONECT   71   46                                                            
CONECT   72   47                                                            
CONECT   73   50                                                            
CONECT   74   20   24                                                       
CONECT   75   25   32                                                       
CONECT   76   27   51                                                       
CONECT   77   33   51                                                       
CONECT   78   34   52                                                       
CONECT   79   35   53                                                       
CONECT   80   36   54                                                       
CONECT   81   48   52                                                       
CONECT   82   49   53                                                       
CONECT   83   50   54                                                       
MASTER        0    0    0    0    0    0    0    0   83    0  180    0
END

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3D PDB for NP0336439 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)
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SMILES for NP0336439 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)
CC(C(C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)OC(C)=O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
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INCHI for NP0336439 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)
InChI=1/C56H88O27/c1-21(22(2)50(73)83-54-49(43(68)40(65)36(80-54)20-74-24(4)60)82-53-47(72)44(69)48(35(19-59)79-53)81-52-46(71)42(67)39(64)34(18-58)78-52)14-32(75-25(5)61)23(3)29-10-11-30-28-9-8-26-15-27(76-51-45(70)41(66)38(63)33(17-57)77-51)16-37(62)56(26,7)31(28)12-13-55(29,30)6/h8,23,27-49,51-54,57-59,62-72H,9-20H2,1-7H3/b22-21-
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Synonyms
ValueSource
22R-Acetoxy-1a,3b-dihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
22R-Acetoxy-1a,3b-dihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
22R-Acetoxy-1α,3β-dihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
22R-Acetoxy-1α,3β-dihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
Chemical FormulaC56H88O27
Average Mass1193.2930 Da
Monoisotopic Mass1192.55130 Da
IUPAC Name6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-(acetyloxy)-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate
Traditional Name6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-(acetyloxy)-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate
CAS Registry NumberNot Available
SMILES
CC(C(C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)OC(C)=O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1/C56H88O27/c1-21(22(2)50(73)83-54-49(43(68)40(65)36(80-54)20-74-24(4)60)82-53-47(72)44(69)48(35(19-59)79-53)81-52-46(71)42(67)39(64)34(18-58)78-52)14-32(75-25(5)61)23(3)29-10-11-30-28-9-8-26-15-27(76-51-45(70)41(66)38(63)33(17-57)77-51)16-37(62)56(26,7)31(28)12-13-55(29,30)6/h8,23,27-49,51-54,57-59,62-72H,9-20H2,1-7H3/b22-21-
InChI KeyVGFQIQCRTFAIEC-DQRAZIAONA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
    • 

  • Ergostane-skeleton
    • 

  • Steroidal glycoside
    • 

  • Oligosaccharide
    • 

  • Hydroxy bile acid, alcohol, or derivatives
    • 

  • Monohydroxy bile acid, alcohol, or derivatives
    • 

  • Bile acid, alcohol, or derivatives
    • 

  • Steroid ester
    • 

  • Diterpenoid
    • 

  • 1-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Delta-5-steroid
    • 

  • Terpene glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Oxane
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.9ChemAxon
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area426.73 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity278.5 m³·mol⁻¹ChemAxon
Polarizability124.06 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available