NP-MRD: Showing NP-Card for (6s,7r,8s,16s,17r,18s)-7,17-diethenyl-8,18-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]icosa-1(20),10-diene-2,12-dione (NP0232582)

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Record Information

Version

1.0

Created at

2022-09-06 13:51:57 UTC

Updated at

2022-09-06 13:51:57 UTC

NP-MRD ID

NP0232582

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6s,7r,8s,16s,17r,18s)-7,17-diethenyl-8,18-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]icosa-1(20),10-diene-2,12-dione

Description

Lisianthioside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (6s,7r,8s,16s,17r,18s)-7,17-diethenyl-8,18-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]icosa-1(20),10-diene-2,12-dione is found in Lisianthius jefensis. It was first documented in 2007 (PMID: 18057739). Based on a literature review a significant number of articles have been published on Lisianthioside (PMID: 36088123) (PMID: 36088122) (PMID: 36088121) (PMID: 36088120).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062215512D          

 50 54  0  0  1  0            999 V2000
    1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020   -1.9520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -3.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -4.8395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
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  6 15  1  0  0  0  0
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  4 17  1  0  0  0  0
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 29 30  1  6  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
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 29 42  1  0  0  0  0
 25 42  1  0  0  0  0
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 26 45  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 19  1  1  0  0  0
  3 50  1  0  0  0  0
M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
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 25 72  1  6
 24 70  1  0
 24 71  1  0
 23 68  1  0
 23 69  1  0
 18 67  1  0
  4 55  1  6
  6 56  1  6
  8 57  1  6
  9 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  1
 12 62  1  0
 13 63  1  6
 14 64  1  0
 15 65  1  6
 16 66  1  0
  3 54  1  1
  2 53  1  0
  1 51  1  0
  1 52  1  0
 50 94  1  6
 49 92  1  0
 49 93  1  0
 48 90  1  0
 48 91  1  0
 42 86  1  6
 43 87  1  0
 44 88  1  0
 44 89  1  0
 40 84  1  6
 41 85  1  0
 38 82  1  1
 39 83  1  0
 36 80  1  6
 37 81  1  0
M  END


  Mrv1652309062215512D          

 50 54  0  0  1  0            999 V2000
    1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020   -1.9520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -3.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -4.8395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0164   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4454   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4454   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7783   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2072   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2072   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7783   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3493   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9204    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -3.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  1  0  0  0
 29 42  1  0  0  0  0
 25 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  2  0  0  0  0
 26 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 19  1  1  0  0  0
  3 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232582

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC(=O)C4=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](C=C)[C@@H]4CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O18/c1-3-13-15-5-7-43-28(42)18-12-46-30(50-32-26(40)24(38)22(36)20(10-34)48-32)14(4-2)16(18)6-8-44-27(41)17(15)11-45-29(13)49-31-25(39)23(37)21(35)19(9-33)47-31/h3-4,11-16,19-26,29-40H,1-2,5-10H2/t13-,14-,15+,16+,19-,20-,21-,22-,23+,24+,25-,26-,29+,30+,31+,32+/m1/s1

> <INCHI_KEY>
RIPZUWHZZHFHAQ-KAFUVWQKSA-N

> <FORMULA>
C32H44O18

> <MOLECULAR_WEIGHT>
716.686

> <EXACT_MASS>
716.252764577

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.7254135672212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7R,8S,16S,17R,18S)-7,17-diethenyl-8,18-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0^{6,11}]icosa-1(20),10-diene-2,12-dione

> <JCHEM_LOGP>
-2.258389460666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.427471028147817

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905986197975798

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615592513

> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994

> <JCHEM_REFRACTIVITY>
162.896

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7R,8S,16S,17R,18S)-7,17-diethenyl-8,18-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0^{6,11}]icosa-1(20),10-diene-2,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       2.104  -6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -5.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -4.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.564  -3.644   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.897  -4.414   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.897  -5.954   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.564  -6.724   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.564  -8.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.770  -9.034   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.770 -10.574   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.897  -9.034   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.897 -10.574   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.231  -8.264   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.565  -9.034   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.231  -6.724   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.565  -5.954   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.564  -2.104   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104  -2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.785   0.319   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.207   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.747   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.081  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.851  -2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.851  -3.644   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.185  -4.414   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.518  -3.644   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.518  -2.104   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.852  -1.334   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.186  -2.104   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.519  -1.334   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.853  -2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.187  -1.334   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.187   0.206   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.853  -3.644   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.187  -4.414   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.519  -4.414   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.519  -5.954   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.186  -3.644   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.852  -4.414   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.185   0.206   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.851   0.976   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.081  -4.977   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.170  -6.066   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.747  -5.747   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.207  -5.747   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.104  -3.644   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   50                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   42                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40                                                            
CONECT   42   29   25   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   26   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   19    3                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄O₁₈

Average Mass

716.6860 Da

Monoisotopic Mass

716.25276 Da

IUPAC Name

(6S,7R,8S,16S,17R,18S)-7,17-diethenyl-8,18-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0^{6,11}]icosa-1(20),10-diene-2,12-dione

Traditional Name

(6S,7R,8S,16S,17R,18S)-7,17-diethenyl-8,18-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0^{6,11}]icosa-1(20),10-diene-2,12-dione

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC(=O)C4=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](C=C)[C@@H]4CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C32H44O18/c1-3-13-15-5-7-43-28(42)18-12-46-30(50-32-26(40)24(38)22(36)20(10-34)48-32)14(4-2)16(18)6-8-44-27(41)17(15)11-45-29(13)49-31-25(39)23(37)21(35)19(9-33)47-31/h3-4,11-16,19-26,29-40H,1-2,5-10H2/t13-,14-,15+,16+,19-,20-,21-,22-,23+,24+,25-,26-,29+,30+,31+,32+/m1/s1

InChI Key

RIPZUWHZZHFHAQ-KAFUVWQKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lisianthius jefensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Vinylogous ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.3	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	162.9 m³·mol⁻¹	ChemAxon
Polarizability	70.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00030676

Chemspider ID

10392283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21769613

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu X, Rothrock MJ Jr, Reeves J, Kumar GD, Mishra A: Using E. coli population to predict foodborne pathogens in pastured poultry farms. Food Microbiol. 2022 Dec;108:104092. doi: 10.1016/j.fm.2022.104092. Epub 2022 Jul 14. [PubMed:36088123 ]
Lanzl MI, Zwietering MH, Abee T, den Besten HMW: Combining enrichment with multiplex real-time PCR leads to faster detection and identification of Campylobacter spp. in food compared to ISO 10272-1:2017. Food Microbiol. 2022 Dec;108:104117. doi: 10.1016/j.fm.2022.104117. Epub 2022 Aug 19. [PubMed:36088122 ]
Cacciatore FA, Maders C, Alexandre B, Barreto Pinilla CM, Brandelli A, da Silva Malheiros P: Carvacrol encapsulation into nanoparticles produced from chia and flaxseed mucilage: Characterization, stability and antimicrobial activity against Salmonella and Listeria monocytogenes. Food Microbiol. 2022 Dec;108:104116. doi: 10.1016/j.fm.2022.104116. Epub 2022 Aug 18. [PubMed:36088121 ]
Liu X, Li Y, Micallef SA: Developmentally related and drought-induced shifts in the kale metabolome limited Salmonella enterica association, providing novel insights to enhance food safety. Food Microbiol. 2022 Dec;108:104113. doi: 10.1016/j.fm.2022.104113. Epub 2022 Aug 18. [PubMed:36088120 ]
Tian XY, Wang YH, Liu HY, Yu SS, Fang WS: On the chemical constituents of Dipsacus asper. Chem Pharm Bull (Tokyo). 2007 Dec;55(12):1677-81. doi: 10.1248/cpb.55.1677. [PubMed:18057739 ]
LOTUS database [Link]

Showing NP-Card for (6s,7r,8s,16s,17r,18s)-7,17-diethenyl-8,18-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]icosa-1(20),10-diene-2,12-dione (NP0232582)

MOL for NP0232582 ((6s,7r,8s,16s,17r,18s)-7,17-diethenyl-8,18-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]icosa-1(20),10-diene-2,12-dione)

3D MOL for NP0232582 ((6s,7r,8s,16s,17r,18s)-7,17-diethenyl-8,18-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]icosa-1(20),10-diene-2,12-dione)

3D SDF for NP0232582 ((6s,7r,8s,16s,17r,18s)-7,17-diethenyl-8,18-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]icosa-1(20),10-diene-2,12-dione)

3D-SDF for NP0232582 ((6s,7r,8s,16s,17r,18s)-7,17-diethenyl-8,18-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]icosa-1(20),10-diene-2,12-dione)

PDB for NP0232582 ((6s,7r,8s,16s,17r,18s)-7,17-diethenyl-8,18-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]icosa-1(20),10-diene-2,12-dione)

3D PDB for NP0232582 ((6s,7r,8s,16s,17r,18s)-7,17-diethenyl-8,18-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]icosa-1(20),10-diene-2,12-dione)

SMILES for NP0232582 ((6s,7r,8s,16s,17r,18s)-7,17-diethenyl-8,18-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]icosa-1(20),10-diene-2,12-dione)

INCHI for NP0232582 ((6s,7r,8s,16s,17r,18s)-7,17-diethenyl-8,18-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]icosa-1(20),10-diene-2,12-dione)

Structure for NP0232582 ((6s,7r,8s,16s,17r,18s)-7,17-diethenyl-8,18-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]icosa-1(20),10-diene-2,12-dione)

3D Structure for NP0232582 ((6s,7r,8s,16s,17r,18s)-7,17-diethenyl-8,18-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]icosa-1(20),10-diene-2,12-dione)