NP-MRD: Showing NP-Card for 5α-pregn-3β-ol-20-one-3-O-β-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-galactopyranoside (NP0332127)

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Record Information

Version

1.0

Created at

2023-11-21 12:01:48 UTC

Updated at

2024-05-05 00:33:33 UTC

NP-MRD ID

NP0332127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5α-pregn-3β-ol-20-one-3-O-β-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-galactopyranoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11212312012D          

 60 66  0  0  1  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1413   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852   -3.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6125   -4.9438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1443   -5.5745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8640   -6.3504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0519   -6.4956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7716   -7.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201   -5.8649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7080   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762   -5.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004   -5.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3959   -6.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1156   -7.7570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6474   -8.3877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3671   -9.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5550   -9.3089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2747  -10.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0231   -8.6782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2110   -8.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792   -8.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3034   -7.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8989   -9.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4595   -8.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9565   -5.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 19  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  1  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  1  0  0  0
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 29 32  1  0  0  0  0
 24 32  1  0  0  0  0
 26 33  1  1  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
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 39 42  1  0  0  0  0
 34 42  1  0  0  0  0
 36 43  1  0  0  0  0
 35 44  1  6  0  0  0
 25 45  1  6  0  0  0
 22 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 17  1  0  0  0  0
 48 49  1  1  0  0  0
 15 50  1  0  0  0  0
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 52 12  1  0  0  0  0
 52 53  1  1  0  0  0
 54 52  1  0  0  0  0
  8 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
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 58 57  1  0  0  0  0
  6 58  1  0  0  0  0
 58  3  1  0  0  0  0
 58 59  1  1  0  0  0
  2 60  2  0  0  0  0
M  END


  Mrv2104 11212312012D          

 60 66  0  0  1  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3671   -9.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5550   -9.3089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6792   -8.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3034   -7.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 58 59  1  1  0  0  0
  2 60  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O17/c1-16(43)20-6-7-21-19-5-4-17-12-18(8-10-38(17,2)22(19)9-11-39(20,21)3)51-35-31(49)29(47)33(25(15-42)54-35)55-37-32(50)34(27(45)24(14-41)53-37)56-36-30(48)28(46)26(44)23(13-40)52-36/h6,17-19,21-37,40-42,44-50H,4-5,7-15H2,1-3H3/t17-,18-,19-,21-,22-,23+,24+,25+,26+,27+,28?,29+,30+,31+,32+,33-,34-,35+,36-,37-,38-,39+/m0/s1

> <INCHI_KEY>
XLFMNCSHAMHFSM-CUPFWASLSA-N

> <FORMULA>
C39H62O17

> <MOLECULAR_WEIGHT>
802.908

> <EXACT_MASS>
802.398700536

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
85.82340707609384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3aS,3bR,5aS,7S,9aS,9bS,11aS)-7-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethan-1-one

> <JCHEM_LOGP>
-1.4751813023333338

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21954389267106

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.77576345591746

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813780576086115

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
191.02250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3aS,3bR,5aS,7S,9aS,9bS,11aS)-7-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-NOV-23         0                                  
HETATM    1  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       8.783  -4.426   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       8.313  -1.800   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      13.330  -3.613   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.372  -6.061   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      19.810  -9.228   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.803 -10.406   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.280 -11.854   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.764 -12.125   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.240 -13.574   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.771 -10.948   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.255 -11.219   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.262 -10.042   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      18.294  -9.499   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      21.272 -13.031   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.749 -14.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.742 -15.657   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.219 -17.106   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.703 -17.377   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.179 -18.825   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.710 -16.199   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.194 -16.470   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.201 -15.293   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      19.233 -14.751   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      22.211 -18.283   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      23.258 -15.386   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      22.319 -10.135   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0      10.822  -2.707   0.000  0.00  0.00           H+0
HETATM   56  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.363  -7.289   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   60                                                  
CONECT    3    2    4   58                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   58                                             
CONECT    7    6                                                            
CONECT    8    6    9   10   54                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   52                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   50                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   48                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   46                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   45                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   24                                                       
CONECT   33   26   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   34                                                       
CONECT   43   36                                                            
CONECT   44   35                                                            
CONECT   45   25                                                            
CONECT   46   22   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   17   49                                                  
CONECT   49   48                                                            
CONECT   50   15   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   12   53   54                                             
CONECT   53   52                                                            
CONECT   54   52    8   55   56                                             
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57    6    3   59                                             
CONECT   59   58                                                            
CONECT   60    2                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₂O₁₇

Average Mass

802.9080 Da

Monoisotopic Mass

802.39870 Da

IUPAC Name

1-[(3aS,3bR,5aS,7S,9aS,9bS,11aS)-7-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethan-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C39H62O17/c1-16(43)20-6-7-21-19-5-4-17-12-18(8-10-38(17,2)22(19)9-11-39(20,21)3)51-35-31(49)29(47)33(25(15-42)54-35)55-37-32(50)34(27(45)24(14-41)53-37)56-36-30(48)28(46)26(44)23(13-40)52-36/h6,17-19,21-37,40-42,44-50H,4-5,7-15H2,1-3H3/t17-,18-,19-,21-,22-,23+,24+,25+,26+,27+,28?,29+,30+,31+,32+,33-,34-,35+,36-,37-,38-,39+/m0/s1

InChI Key

XLFMNCSHAMHFSM-CUPFWASLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C5D5N, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.133088302, C5D5deposition_typeN, simulated)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
lyratum		Not Available

Chemical Taxonomy

Classification

Not classified

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	-1.5	ChemAxon
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	191.02 m³·mol⁻¹	ChemAxon
Polarizability	85.82 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Lai JX, Zhao Y, Gao WK, Zhang LH, Yu HY, Yang WZ, Wu HH: Steroidal Saponins from Solanum lyratum Thunb. Chem Biodivers. 2023 Dec;20(12):e202301381. doi: 10.1002/cbdv.202301381. Epub 2023 Nov 23. [PubMed:37968243 ]

Showing NP-Card for 5α-pregn-3β-ol-20-one-3-O-β-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-galactopyranoside (NP0332127)

MOL for NP0332127 (5α-pregn-3β-ol-20-one-3-O-β-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-galactopyranoside)

3D MOL for NP0332127 (5α-pregn-3β-ol-20-one-3-O-β-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-galactopyranoside)

3D SDF for NP0332127 (5α-pregn-3β-ol-20-one-3-O-β-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-galactopyranoside)

3D-SDF for NP0332127 (5α-pregn-3β-ol-20-one-3-O-β-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-galactopyranoside)

PDB for NP0332127 (5α-pregn-3β-ol-20-one-3-O-β-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-galactopyranoside)

3D PDB for NP0332127 (5α-pregn-3β-ol-20-one-3-O-β-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-galactopyranoside)

SMILES for NP0332127 (5α-pregn-3β-ol-20-one-3-O-β-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-galactopyranoside)

INCHI for NP0332127 (5α-pregn-3β-ol-20-one-3-O-β-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-galactopyranoside)

Structure for NP0332127 (5α-pregn-3β-ol-20-one-3-O-β-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-galactopyranoside)

3D Structure for NP0332127 (5α-pregn-3β-ol-20-one-3-O-β-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-galactopyranoside)