NP-MRD: Showing NP-Card for [(2s,4r,5r,6r,7s)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate (NP0205269)

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Record Information

Version

2.0

Created at

2022-09-05 01:08:17 UTC

Updated at

2022-09-05 01:08:17 UTC

NP-MRD ID

NP0205269

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s,4r,5r,6r,7s)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate

Description

[(2S,4R,5R,6R,7S)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. [(2s,4r,5r,6r,7s)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate is found in Lotus corniculatus. Based on a literature review very few articles have been published on [(2S,4R,5R,6R,7S)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052203082D          

 56 61  0  0  1  0            999 V2000
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  1 58  1  0
  1 59  1  0
  5 60  1  0
  6 61  1  0
 53 84  1  6
 40 78  1  1
 45 79  1  0
 47 80  1  0
 49 81  1  0
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 52 83  1  0
 27 72  1  6
 32 73  1  0
 34 74  1  0
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 38 76  1  0
 39 77  1  0
 13 64  1  1
 14 65  1  0
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 19 67  1  0
 21 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 11 63  1  1
 10 62  1  0
M  END


  Mrv1652309052203082D          

 56 61  0  0  1  0            999 V2000
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    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 31 39  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 44 52  1  0  0  0  0
 40 53  1  0  0  0  0
 11 53  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  1  0  0  0  0
  7 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0205269

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H](COC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H]3C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H28O21/c1-51-27-20(42)8-13-22(26(27)46)29-31(56-35(13)50)30(55-34(49)12-6-18(40)25(45)19(41)7-12)28(54-33(48)11-4-16(38)24(44)17(39)5-11)21(53-29)9-52-32(47)10-2-14(36)23(43)15(37)3-10/h2-8,21,28-31,36-46H,9H2,1H3/t21-,28-,29+,30+,31+/m1/s1

> <INCHI_KEY>
ZBKSAJKWSCCOPR-NRXKWAOMSA-N

> <FORMULA>
C35H28O21

> <MOLECULAR_WEIGHT>
784.588

> <EXACT_MASS>
784.112307922

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
72.82602902779743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,4R,5R,6R,7S)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
3.526988685666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.052451769762525

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.607973107249704

> <JCHEM_PKA_STRONGEST_BASIC>
-4.861071411282386

> <JCHEM_POLAR_SURFACE_AREA>
346.19

> <JCHEM_REFRACTIVITY>
180.65939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4R,5R,6R,7S)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.104  -0.564   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.564  -3.231   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.746  -4.565   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.564  -5.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104  -5.898   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874  -7.232   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.414  -7.232   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.104  -8.566   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.874  -9.899   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.564  -8.566   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.206  -9.899   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.206  -7.232   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.366  -1.897   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.136  -3.231   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.676  -0.564   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.136   2.104   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.516   2.104   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.366   6.105   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.056   7.438   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.826   8.772   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.746   8.772   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.746   6.105   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   55                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9                                                            
CONECT   11    8   12   53                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18                                                       
CONECT   27   13   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   31                                                       
CONECT   40   27   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   44                                                       
CONECT   53   40   11   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54    7   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
[(2S,4R,5R,6R,7S)-12,14-Dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0,]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₅H₂₈O₂₁

Average Mass

784.5880 Da

Monoisotopic Mass

784.11231 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H](COC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H]3C2=C1O

InChI Identifier

InChI=1S/C35H28O21/c1-51-27-20(42)8-13-22(26(27)46)29-31(56-35(13)50)30(55-34(49)12-6-18(40)25(45)19(41)7-12)28(54-33(48)11-4-16(38)24(44)17(39)5-11)21(53-29)9-52-32(47)10-2-14(36)23(43)15(37)3-10/h2-8,21,28-31,36-46H,9H2,1H3/t21-,28-,29+,30+,31+/m1/s1

InChI Key

ZBKSAJKWSCCOPR-NRXKWAOMSA-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
Lotus corniculatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
3-hydroxysteroid
Oxosteroid
16-oxosteroid
1-hydroxysteroid
Hydroxysteroid
Tetracarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzopyran
2-benzopyran
Isochromane
Benzoic acid or derivatives
Pyrogallol derivative
Benzenetriol
Anisole
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Lactone
Carboxylic acid ester
Oxacycle
Polyol
Dialkyl ether
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162972181

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s,4r,5r,6r,7s)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate (NP0205269)

MOL for NP0205269 ([(2s,4r,5r,6r,7s)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate)

3D MOL for NP0205269 ([(2s,4r,5r,6r,7s)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate)

3D SDF for NP0205269 ([(2s,4r,5r,6r,7s)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0205269 ([(2s,4r,5r,6r,7s)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate)

PDB for NP0205269 ([(2s,4r,5r,6r,7s)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate)

3D PDB for NP0205269 ([(2s,4r,5r,6r,7s)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate)

SMILES for NP0205269 ([(2s,4r,5r,6r,7s)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate)

INCHI for NP0205269 ([(2s,4r,5r,6r,7s)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate)

Structure for NP0205269 ([(2s,4r,5r,6r,7s)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate)

3D Structure for NP0205269 ([(2s,4r,5r,6r,7s)-12,14-dihydroxy-13-methoxy-9-oxo-5,6-bis(3,4,5-trihydroxybenzoyloxy)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl]methyl 3,4,5-trihydroxybenzoate)