NP-MRD: Showing NP-Card for (25S)-3beta-hydroxy-5alpha-spirostan-6alpha-yl-O-beta-D-xylopyranoside (NP0042005)

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Record Information

Version

2.0

Created at

2021-06-20 23:46:38 UTC

Updated at

2021-06-30 00:16:51 UTC

NP-MRD ID

NP0042005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(25S)-3beta-hydroxy-5alpha-spirostan-6alpha-yl-O-beta-D-xylopyranoside

Provided By

JEOL Database JEOL Logo

Description

(25S)-3beta-hydroxy-5alpha-spirostan-6alpha-yl-O-beta-D-xylopyranoside is found in Solanum torvum. (25S)-3beta-hydroxy-5alpha-spirostan-6alpha-yl-O-beta-D-xylopyranoside was first documented in 2013 (Colmenares, A. P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101463D          

 92 98  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101463D          

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M  END
> <DATABASE_ID>
NP0042005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]5([H])O[C@@]6(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]45[H])[C@]3([H])C([H])([H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O8/c1-16-5-10-32(38-14-16)17(2)26-25(40-32)13-21-19-12-24(39-29-28(36)27(35)23(34)15-37-29)22-11-18(33)6-8-30(22,3)20(19)7-9-31(21,26)4/h16-29,33-36H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,24-,25-,26-,27-,28+,29-,30+,31-,32+/m0/s1

> <INCHI_KEY>
LIGQJHJGPOMQOW-CHWPZDMTSA-N

> <FORMULA>
C32H52O8

> <MOLECULAR_WEIGHT>
564.76

> <EXACT_MASS>
564.366218634

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.3154634678036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-[(1'R,2R,2'R,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-oloxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.883619434666666

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.397474330868569

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.245845232833549

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909907093678784

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
147.45920000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-[(1'R,2R,2'R,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-oloxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 98  0  0  0  0  0  0  0  0999 V2000
   -3.1481   -6.1833   -5.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -4.8618   -4.7563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4546   -4.3092   -5.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -2.9996   -4.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -2.2282   -4.0910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4234   -2.4655   -4.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780   -3.8203   -4.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -2.6172   -2.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -1.5540   -2.1150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7157   -1.2843   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    0.0394   -0.8379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7547    0.8180    0.4854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0436   -0.0442    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    0.6936    2.8608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2896   -0.2470    3.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -0.1223    4.0094 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8691   -0.3486    2.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -1.7228    2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -2.2547    3.6857 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5087   -2.1454    3.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -1.4856    4.9996 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3868   -2.3154    6.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -1.0786    5.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3198   -0.4663    6.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    1.2256    3.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0223    1.8290    4.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791    2.2612    5.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1944    2.9338    6.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    3.1933    4.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272    2.6139    2.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    2.1984    2.3887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0201    3.4836    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.4153    1.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7914    2.2346   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153    1.4238   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    0.8246   -1.9244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8618    1.9556   -2.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -0.2814   -2.9541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0165   -0.7187   -3.9744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1126    0.0326   -5.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -6.5710   -4.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -6.9359   -5.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965   -6.0644   -6.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -5.0632   -3.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   -5.0359   -5.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.1237   -6.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -2.4006   -5.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758   -3.2150   -3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317   -3.9668   -5.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -3.9355   -4.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5471   -1.1952   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -2.0936   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.2048   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.6504    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -0.3923    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196   -0.9562    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    1.5260    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    0.9085    4.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -2.3013    2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -1.8008    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -3.3273    3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -2.4417    4.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184   -0.6027    5.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -1.8651    6.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -1.9720    5.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -0.2105    6.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    0.3494    3.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    2.6712    4.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    1.0961    5.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    1.3766    5.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    2.3019    7.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    4.1740    4.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1242    3.3900    4.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    1.7404    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232    3.3580    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    3.9912    3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    3.2863    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    4.2113    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    0.5740    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    3.1394   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716    2.5677    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017    2.0629   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390    0.6295   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    2.7189   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    2.4582   -3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    1.5884   -2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -0.0298   -3.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -0.5750   -3.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -0.3736   -6.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -0.0272   -5.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    1.0917   -5.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 27 28  1  0
 38  9  1  0
 36 35  1  0
 35 34  1  0
 14 13  1  0
 31 30  1  0
 13 12  1  0
  9  8  1  0
  5 39  1  0
 39 38  1  0
 36 37  1  6
 14 15  1  0
 30 29  1  0
 33 12  1  0
 25 26  1  0
 26 27  1  0
 29 27  1  0
 31 25  1  0
 31 32  1  6
 16 23  1  0
 23 21  1  0
 21 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 21 22  1  0
 36 11  1  0
 19 20  1  0
 31 33  1  0
 23 24  1  0
 25 14  1  0
 39 40  1  0
 33 34  1  0
  5  4  1  0
 11 10  1  0
  4  3  1  0
 10  9  1  0
  3  2  1  0
  2  1  1  0
 25 68  1  1
  5  6  1  6
 38 36  1  0
  6  7  1  0
  7  2  1  0
 16 15  1  0
  5  8  1  0
 14 58  1  6
 13 56  1  0
 13 57  1  0
 33 80  1  1
 12 55  1  6
 35 83  1  0
 35 84  1  0
 30 75  1  0
 30 76  1  0
 29 73  1  0
 29 74  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  1
 32 77  1  0
 32 78  1  0
 32 79  1  0
 11 54  1  6
 10 52  1  0
 10 53  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 34 81  1  0
 34 82  1  0
 28 72  1  0
 38 88  1  6
  9 51  1  1
 39 89  1  1
 16 59  1  1
 19 62  1  1
 21 64  1  6
 22 65  1  0
 23 66  1  1
 18 60  1  0
 18 61  1  0
 20 63  1  0
 24 67  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
  4 47  1  0
  4 48  1  0
  3 45  1  0
  3 46  1  0
  2 44  1  1
  1 41  1  0
  1 42  1  0
  1 43  1  0
  7 49  1  0
  7 50  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.148  -6.183  -5.412  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.759  -4.862  -4.756  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.455  -4.309  -5.320  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.067  -3.000  -4.628  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.282  -2.228  -4.091  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.423  -2.466  -4.912  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.878  -3.820  -4.896  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.545  -2.617  -2.735  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.273  -1.554  -2.115  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.716  -1.284  -0.719  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.942   0.039  -0.838  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.755   0.818   0.485  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.044  -0.044   1.537  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.814   0.694   2.861  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.290  -0.247   3.810  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.124  -0.122   4.009  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.869  -0.349   2.813  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.199  -1.723   2.596  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.142  -2.255   3.686  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.509  -2.145   3.268  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.968  -1.486   5.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.387  -2.315   6.093  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.510  -1.079   5.163  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.320  -0.466   6.450  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.159   1.226   3.397  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.022   1.829   4.806  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.379   2.261   5.359  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.194   2.934   6.600  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.119   3.193   4.409  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.227   2.614   2.998  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.857   2.198   2.389  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.020   3.484   2.155  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.077   1.415   1.038  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.791   2.235  -0.055  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.015   1.424  -1.333  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.713   0.825  -1.924  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.862   1.956  -2.522  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.077  -0.281  -2.954  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.017  -0.719  -3.974  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.113   0.033  -5.300  0.00  0.00           C+0
HETATM   41  H   UNK     0      -4.077  -6.571  -4.982  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.367  -6.936  -5.260  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.297  -6.064  -6.491  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.606  -5.063  -3.688  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.641  -5.036  -5.216  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.572  -4.124  -6.395  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.509  -2.401  -5.356  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.376  -3.215  -3.804  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.432  -3.967  -5.830  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.604  -3.936  -4.083  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.327  -1.849  -2.062  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.547  -1.195  -0.013  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.067  -2.094  -0.367  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.940  -0.205  -1.220  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.080   1.650   0.251  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.086  -0.392   1.135  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.620  -0.956   1.741  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.115   1.526   2.719  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.324   0.909   4.327  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.268  -2.301   2.576  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.664  -1.801   1.608  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.960  -3.327   3.821  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.043  -2.442   4.029  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.618  -0.603   5.031  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.048  -1.865   6.894  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.873  -1.972   5.164  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.379  -0.211   6.486  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.815   0.349   3.522  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.320   2.671   4.812  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.589   1.096   5.499  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.999   1.377   5.550  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.796   2.302   7.222  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.628   4.174   4.385  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.124   3.390   4.802  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.892   1.740   3.031  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.723   3.358   2.364  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.766   3.991   3.090  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.075   3.286   1.643  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.572   4.211   1.551  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.742   0.574   1.279  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.225   3.139  -0.295  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.772   2.568   0.302  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.502   2.063  -2.081  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.739   0.630  -1.109  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.609   2.719  -1.780  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.397   2.458  -3.334  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.910   1.588  -2.918  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.011  -0.030  -3.474  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.015  -0.575  -3.551  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.410  -0.374  -6.034  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.118  -0.027  -5.730  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.874   1.092  -5.174  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1    7   44                                             
CONECT    3    4    2   45   46                                             
CONECT    4    5    3   47   48                                             
CONECT    5   39    4    6    8                                             
CONECT    6    5    7                                                       
CONECT    7    6    2   49   50                                             
CONECT    8    9    5                                                       
CONECT    9   38    8   10   51                                             
CONECT   10   11    9   52   53                                             
CONECT   11   12   36   10   54                                             
CONECT   12   11   13   33   55                                             
CONECT   13   14   12   56   57                                             
CONECT   14   13   15   25   58                                             
CONECT   15   14   16                                                       
CONECT   16   23   17   15   59                                             
CONECT   17   18   16                                                       
CONECT   18   19   17   60   61                                             
CONECT   19   21   18   20   62                                             
CONECT   20   19   63                                                       
CONECT   21   23   19   22   64                                             
CONECT   22   21   65                                                       
CONECT   23   16   21   24   66                                             
CONECT   24   23   67                                                       
CONECT   25   26   31   14   68                                             
CONECT   26   25   27   69   70                                             
CONECT   27   28   26   29   71                                             
CONECT   28   27   72                                                       
CONECT   29   30   27   73   74                                             
CONECT   30   31   29   75   76                                             
CONECT   31   30   25   32   33                                             
CONECT   32   31   77   78   79                                             
CONECT   33   12   31   34   80                                             
CONECT   34   35   33   81   82                                             
CONECT   35   36   34   83   84                                             
CONECT   36   35   37   11   38                                             
CONECT   37   36   85   86   87                                             
CONECT   38    9   39   36   88                                             
CONECT   39    5   38   40   89                                             
CONECT   40   39   90   91   92                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  196    0
END

RDKit          3D

92 98  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₈

Average Mass

564.7600 Da

Monoisotopic Mass

564.36622 Da

IUPAC Name

(2S,3R,4S,5R)-2-[(1'R,2R,2'R,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-oloxy]oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]5([H])O[C@@]6(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]45[H])[C@]3([H])C([H])([H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])C1([H])[H]

InChI Identifier

InChI=1S/C32H52O8/c1-16-5-10-32(38-14-16)17(2)26-25(40-32)13-21-19-12-24(39-29-28(36)27(35)23(34)15-37-29)22-11-18(33)6-8-30(22,3)20(19)7-9-31(21,26)4/h16-29,33-36H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,24-,25-,26-,27-,28+,29-,30+,31-,32+/m0/s1

InChI Key

LIGQJHJGPOMQOW-CHWPZDMTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Solanum torvum	JEOL database	Colmenares, A. P., et al, Phytochemistry 86, 137 (2013)

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	2.1	ALOGPS
logP	2.88	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.84 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	147.46 m³·mol⁻¹	ChemAxon
Polarizability	64.32 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Colmenares, A. P., et al. (2013). Colmenares, A. P., et al, Phytochemistry 86, 137 (2013) . Phytochem..

Showing NP-Card for (25S)-3beta-hydroxy-5alpha-spirostan-6alpha-yl-O-beta-D-xylopyranoside (NP0042005)

MOL for NP0042005 ((25S)-3beta-hydroxy-5alpha-spirostan-6alpha-yl-O-beta-D-xylopyranoside)

3D MOL for NP0042005 ((25S)-3beta-hydroxy-5alpha-spirostan-6alpha-yl-O-beta-D-xylopyranoside)

3D SDF for NP0042005 ((25S)-3beta-hydroxy-5alpha-spirostan-6alpha-yl-O-beta-D-xylopyranoside)

3D-SDF for NP0042005 ((25S)-3beta-hydroxy-5alpha-spirostan-6alpha-yl-O-beta-D-xylopyranoside)

PDB for NP0042005 ((25S)-3beta-hydroxy-5alpha-spirostan-6alpha-yl-O-beta-D-xylopyranoside)

3D PDB for NP0042005 ((25S)-3beta-hydroxy-5alpha-spirostan-6alpha-yl-O-beta-D-xylopyranoside)

SMILES for NP0042005 ((25S)-3beta-hydroxy-5alpha-spirostan-6alpha-yl-O-beta-D-xylopyranoside)

INCHI for NP0042005 ((25S)-3beta-hydroxy-5alpha-spirostan-6alpha-yl-O-beta-D-xylopyranoside)

Structure for NP0042005 ((25S)-3beta-hydroxy-5alpha-spirostan-6alpha-yl-O-beta-D-xylopyranoside)

3D Structure for NP0042005 ((25S)-3beta-hydroxy-5alpha-spirostan-6alpha-yl-O-beta-D-xylopyranoside)