NP-MRD: Showing NP-Card for fruticoside E (NP0035948)

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Record Information

Version

2.0

Created at

2021-06-20 19:15:11 UTC

Updated at

2021-06-30 00:07:19 UTC

NP-MRD ID

NP0035948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fruticoside E

Provided By

JEOL Database JEOL Logo

Description

Fruticoside E 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. fruticoside E is found in Breynia fruticosa. fruticoside E was first documented in 2011 (Liu, Y. -P., et al.). Based on a literature review very few articles have been published on fruticoside E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121153D          

104108  0  0  0  0            999 V2000
   -8.4035   -4.8578   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5892   -3.5628   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4648   -2.5333   -0.9739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0364   -3.0438   -0.7082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9728   -1.9293   -0.8426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2281   -0.9029    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1196   -1.0685    1.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6271    0.2838   -0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292   -2.4775   -0.7209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2249   -3.6094   -1.7383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7313   -3.5181   -2.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1804   -2.4849   -1.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1567   -1.8213   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041   -2.1802   -2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -1.6698   -2.4300 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9102   -0.9642   -1.1524 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3103   -0.3246   -1.3505 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3593   -1.3741   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052    0.4236   -0.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9975    1.1215   -0.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8295    1.6033    0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5320    2.9693    0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7794    3.8765   -0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3801    5.2699    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521    3.8332   -0.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4926    4.6806   -1.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    2.3976   -1.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0554    2.3576   -1.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3032    1.4339    0.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1947    1.6655    1.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    1.3884    0.4823 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1652    1.8093    1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    3.0380    2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    3.3726    3.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654    3.7602    1.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    0.7037    0.6549 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8372    0.0414   -0.6283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5438    1.1449   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.7738   -0.2728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6754    0.1439    0.0933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0127   -0.5919    0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3466   -1.4809   -0.9384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5653   -0.6075   -2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9649   -2.9867   -1.3010 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1540   -3.7096   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1577   -2.9341   -2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2190   -5.5736   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0286   -1.7419   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    0.3957   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1264   -1.8049   -2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4129   -2.1881   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847   -0.3139    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751    1.0242    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    3.6210   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    5.2790    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    6.0185   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4726   -0.0487    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7437   -1.3603    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.6781    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
   -8.4035   -4.8578   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5892   -3.5628   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121153D          

104108  0  0  0  0            999 V2000
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  -11.1206   -2.4765   -3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1374   -3.9378   -3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3760   -2.3396   -3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0  0  0  0
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  2  1  2  3  0  0  0
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  6  7  2  0  0  0  0
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 34 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O9/c1-18(2)19(3)9-10-24(34(42)43)27-14-13-26-23-11-12-25-20(4)33(46-35-32(41)31(40)30(39)21(5)44-35)29(45-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,43)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31+,32+,33+,35-,36-,37-/m0/s1

> <INCHI_KEY>
LOHRCIAMXCCSQS-RTWLVPPYSA-N

> <FORMULA>
C37H58O9

> <MOLECULAR_WEIGHT>
646.862

> <EXACT_MASS>
646.408083448

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.65098880965564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(1R,2S,4R,5R,6S,7S,11R,14R,15R)-4-(acetyloxy)-2,6,15-trimethyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.995256683666667

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.224231953465411

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851683262631046

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121825895954034

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
172.4881000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1R,2S,4R,5R,6S,7S,11R,14R,15R)-4-(acetyloxy)-2,6,15-trimethyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
   -8.4035   -4.8578   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5892   -3.5628   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4648   -2.5333   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0364   -3.0438   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   -1.9293   -0.8426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2281   -0.9029    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1196   -1.0685    1.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6271    0.2838   -0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292   -2.4775   -0.7209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2249   -3.6094   -1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -3.5181   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -2.4849   -1.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1567   -1.8213   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041   -2.1802   -2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -1.6698   -2.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -0.9642   -1.1524 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3103   -0.3246   -1.3505 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3593   -1.3741   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052    0.4236   -0.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.8295    1.6033    0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7794    3.8765   -0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3801    5.2699    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6386    2.3976   -1.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0554    2.3576   -1.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7357    3.0380    2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0847   -0.3139    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751    1.0242    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    3.6210   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0
 29 30  1  0
 30 80  1  0
 26 76  1  0
 25 75  1  1
 21 70  1  1
 24 72  1  0
 24 73  1  0
 24 74  1  0
 23 71  1  6
 29 79  1  6
 27 77  1  6
 28 78  1  0
 31 81  1  6
 19 69  1  1
 17 65  1  6
 36 85  1  0
 36 86  1  0
 16 64  1  1
 15 62  1  0
 15 63  1  0
 14 61  1  0
 39 90  1  1
 41 93  1  0
 41 94  1  0
 40 91  1  0
 40 92  1  0
 12 60  1  1
 11 58  1  0
 11 59  1  0
 10 56  1  0
 10 57  1  0
  9 55  1  1
  5 53  1  6
  4 51  1  0
  4 52  1  0
  3 49  1  0
  3 50  1  0
 44 98  1  1
 45 99  1  0
 45100  1  0
 45101  1  0
  1 47  1  0
  1 48  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
  8 54  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.403  -4.858  -0.635  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.589  -3.563  -0.951  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.465  -2.533  -0.974  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.036  -3.044  -0.708  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.973  -1.929  -0.843  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.228  -0.903   0.239  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.120  -1.069   1.442  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.627   0.284  -0.257  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.529  -2.478  -0.721  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.225  -3.609  -1.738  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.731  -3.518  -2.079  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.180  -2.485  -1.097  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.157  -1.821  -1.327  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.004  -2.180  -2.307  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.408  -1.670  -2.430  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.910  -0.964  -1.152  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.310  -0.325  -1.351  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.359  -1.374  -1.767  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.805   0.424  -0.086  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.997   1.121  -0.501  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.830   1.603   0.553  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.532   2.969   0.861  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.779   3.877  -0.218  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.380   5.270   0.257  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.252   3.833  -0.645  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.493   4.681  -1.774  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.639   2.398  -1.014  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.055   2.358  -1.281  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.303   1.434   0.126  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.195   1.666   1.230  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.742   1.388   0.482  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.165   1.809   1.801  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.736   3.038   2.201  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.319   3.373   3.539  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.965   3.760   1.584  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.383   0.704   0.655  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.837   0.041  -0.628  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.544   1.145  -1.679  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.525  -0.774  -0.273  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.675   0.144   0.093  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.013  -0.592   0.274  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.347  -1.481  -0.938  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.565  -0.608  -2.198  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.965  -2.987  -1.301  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.154  -3.710  -0.655  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.158  -2.934  -2.820  0.00  0.00           C+0
HETATM   47  H   UNK     0      -9.219  -5.574  -0.630  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.432  -5.264  -0.375  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.712  -1.764  -0.232  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.470  -2.043  -1.955  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.820  -3.843  -1.426  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.983  -3.483   0.296  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.099  -1.455  -1.823  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.755   0.843   0.539  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.421  -2.912   0.285  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.464  -4.587  -1.304  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.814  -3.504  -2.657  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.610  -3.201  -3.121  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.236  -4.489  -1.970  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.061  -3.023  -0.141  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.719  -2.933  -3.037  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.474  -1.007  -3.300  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.046  -2.536  -2.640  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.029  -1.742  -0.381  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.267   0.396  -2.178  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.358  -0.934  -1.854  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.126  -1.805  -2.745  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.413  -2.188  -1.037  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.085  -0.314   0.679  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.675   1.024   1.471  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.129   3.621  -1.065  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.331   5.279   0.570  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.511   6.019  -0.530  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.970   5.569   1.130  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.896   4.191   0.168  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.421   4.513  -2.027  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.129   2.106  -1.941  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.233   1.512  -1.734  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.486   0.406  -0.209  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.052   1.924   0.837  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.674   2.262  -0.177  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.409   3.295   3.503  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.059   4.402   3.801  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.912   2.700   4.298  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.473  -0.049   1.451  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.666   1.437   1.042  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.958   0.765  -2.522  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.983   1.976  -1.238  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.456   1.583  -2.092  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.744  -1.360   0.634  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.456   0.678   1.025  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.824   0.915  -0.669  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.795   0.156   0.439  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.962  -1.199   1.187  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.922  -1.191  -3.053  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.649  -0.106  -2.523  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.309   0.173  -2.006  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.998  -1.957  -0.920  0.00  0.00           H+0
HETATM   99  H   UNK     0     -12.079  -3.148  -0.826  0.00  0.00           H+0
HETATM  100  H   UNK     0     -11.301  -4.712  -1.070  0.00  0.00           H+0
HETATM  101  H   UNK     0     -11.019  -3.800   0.429  0.00  0.00           H+0
HETATM  102  H   UNK     0     -11.121  -2.477  -3.072  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.137  -3.938  -3.259  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.376  -2.340  -3.304  0.00  0.00           H+0
CONECT    1    2   47   48                                                  
CONECT    2    3   44    1                                                  
CONECT    3    4    2   49   50                                             
CONECT    4    5    3   51   52                                             
CONECT    5    9    4    6   53                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   54                                                       
CONECT    9   10   42    5   55                                             
CONECT   10   11    9   56   57                                             
CONECT   11   12   10   58   59                                             
CONECT   12   13   42   11   60                                             
CONECT   13   12   14   39                                                  
CONECT   14   15   13   61                                                  
CONECT   15   16   14   62   63                                             
CONECT   16   17   37   15   64                                             
CONECT   17   19   16   18   65                                             
CONECT   18   17   66   67   68                                             
CONECT   19   31   17   20   69                                             
CONECT   20   21   19                                                       
CONECT   21   29   22   20   70                                             
CONECT   22   21   23                                                       
CONECT   23   22   25   24   71                                             
CONECT   24   23   72   73   74                                             
CONECT   25   27   23   26   75                                             
CONECT   26   25   76                                                       
CONECT   27   25   29   28   77                                             
CONECT   28   27   78                                                       
CONECT   29   27   21   30   79                                             
CONECT   30   29   80                                                       
CONECT   31   19   36   32   81                                             
CONECT   32   31   33                                                       
CONECT   33   32   35   34                                                  
CONECT   34   33   82   83   84                                             
CONECT   35   33                                                            
CONECT   36   31   37   85   86                                             
CONECT   37   36   16   39   38                                             
CONECT   38   37   87   88   89                                             
CONECT   39   40   37   13   90                                             
CONECT   40   39   41   91   92                                             
CONECT   41   42   40   93   94                                             
CONECT   42   41   12    9   43                                             
CONECT   43   42   95   96   97                                             
CONECT   44    2   45   46   98                                             
CONECT   45   44   99  100  101                                             
CONECT   46   44  102  103  104                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   21                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  216    0
END

RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
   -8.4035   -4.8578   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5892   -3.5628   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4648   -2.5333   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0364   -3.0438   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   -1.9293   -0.8426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2281   -0.9029    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1196   -1.0685    1.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6271    0.2838   -0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292   -2.4775   -0.7209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2249   -3.6094   -1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -3.5181   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -2.4849   -1.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1567   -1.8213   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041   -2.1802   -2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -1.6698   -2.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -0.9642   -1.1524 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3103   -0.3246   -1.3505 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3593   -1.3741   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052    0.4236   -0.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9975    1.1215   -0.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8295    1.6033    0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5320    2.9693    0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7794    3.8765   -0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3801    5.2699    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521    3.8332   -0.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4926    4.6806   -1.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    2.3976   -1.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0554    2.3576   -1.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3032    1.4339    0.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1947    1.6655    1.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    1.3884    0.4823 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1652    1.8093    1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    3.0380    2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    3.3726    3.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654    3.7602    1.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    0.7037    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    0.0414   -0.6283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5438    1.1449   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.7738   -0.2728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6754    0.1439    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -0.5919    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -1.4809   -0.9384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5653   -0.6075   -2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9649   -2.9867   -1.3010 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7545    0.8433    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4640   -4.5867   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7437   -1.3603    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.6781    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
4alpha-Methyl-2alpha-acetoxy-5alpha-ergost-7,24(28)-dien-21-Oic acid-3beta-O-alpha-L-rhamnopyranoside	ChEBI
4a-Methyl-2a-acetoxy-5a-ergost-7,24(28)-dien-21-Oate-3b-O-a-L-rhamnopyranoside	Generator
4a-Methyl-2a-acetoxy-5a-ergost-7,24(28)-dien-21-Oic acid-3b-O-a-L-rhamnopyranoside	Generator
4alpha-Methyl-2alpha-acetoxy-5alpha-ergost-7,24(28)-dien-21-Oate-3beta-O-alpha-L-rhamnopyranoside	Generator
4Α-methyl-2α-acetoxy-5α-ergost-7,24(28)-dien-21-Oate-3β-O-α-L-rhamnopyranoside	Generator
4Α-methyl-2α-acetoxy-5α-ergost-7,24(28)-dien-21-Oic acid-3β-O-α-L-rhamnopyranoside	Generator

Chemical Formula

C₃₇H₅₈O₉

Average Mass

646.8620 Da

Monoisotopic Mass

646.40808 Da

IUPAC Name

(2R)-2-[(1R,2S,4R,5R,6S,7S,11R,14R,15R)-4-(acetyloxy)-2,6,15-trimethyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C37H58O9/c1-18(2)19(3)9-10-24(34(42)43)27-14-13-26-23-11-12-25-20(4)33(46-35-32(41)31(40)30(39)21(5)44-35)29(45-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,43)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31+,32+,33+,35-,36-,37-/m0/s1

InChI Key

LOHRCIAMXCCSQS-RTWLVPPYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Breynia fruticosa	JEOL database	Liu, Y. -P., et al, J. Nat. Prod. 74, 1161 (2011)
Paeonia suffruticosa ANDREWS	KNApSAcK Database	22123792

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Ergostane-skeleton
Steroidal glycoside
Bile acid, alcohol, or derivatives
Steroid ester
Diterpenoid
Steroid acid
Delta-7-steroid
Terpene glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Medium-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Oxane
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Fatty acid
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Polyol
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:67588 )
acetate ester (CHEBI:67588 )
steroid ester (CHEBI:67588 )
steroid acid (CHEBI:67588 )
steroid saponin (CHEBI:67588 )
deoxymannose derivative (CHEBI:67588 )

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	4.67	ALOGPS
logP	5	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	172.49 m³·mol⁻¹	ChemAxon
Polarizability	74.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00033400

Chemspider ID

26333439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

67588

Good Scents ID

Not Available

References

General References

Liu, Y. -P., et al. (2011). Liu, Y. -P., et al, J. Nat. Prod. 74, 1161 (2011). J. Nat. Prod..

Showing NP-Card for fruticoside E (NP0035948)

MOL for NP0035948 (fruticoside E)

3D MOL for NP0035948 (fruticoside E)

3D SDF for NP0035948 (fruticoside E)

3D-SDF for NP0035948 (fruticoside E)

PDB for NP0035948 (fruticoside E)

3D PDB for NP0035948 (fruticoside E)

SMILES for NP0035948 (fruticoside E)

INCHI for NP0035948 (fruticoside E)

Structure for NP0035948 (fruticoside E)

3D Structure for NP0035948 (fruticoside E)