NP-MRD: Showing NP-Card for 4,5-dihydroxy-2-{[7-hydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-9a,11a-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate (NP0203207)

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Record Information

Version

2.0

Created at

2022-09-04 22:36:31 UTC

Updated at

2022-09-04 22:36:32 UTC

NP-MRD ID

NP0203207

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-2-{[7-hydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-9a,11a-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate

Description

4,5-Dihydroxy-2-{[5-hydroxy-14-(6-hydroxy-6-methylhept-4-en-2-yl)-2,15-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate 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. 4,5-dihydroxy-2-{[7-hydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-9a,11a-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate is found in Ornithogalum saundersiae. 4,5-Dihydroxy-2-{[5-hydroxy-14-(6-hydroxy-6-methylhept-4-en-2-yl)-2,15-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201504272D          

 65 71  0  0  0  0            999 V2000
   -3.7087   -1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -1.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -3.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -3.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647   -0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -0.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    0.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2716   -6.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762   -5.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080   -6.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -4.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9882   -6.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -5.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -4.9270    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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 38 47  1  0  0  0  0
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 31 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 28 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 27 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 25 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 60 59  1  4  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
M  END

     RDKit          3D

137143  0  0  0  0  0  0  0  0999 V2000
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   -1.1462   10.4973   -2.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6434    8.2931   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    6.9284   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2667    6.6370    0.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    4.7188   -0.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    3.9747    0.6877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6597    2.9674    1.1303 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201504272D          

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M  END
> <DATABASE_ID>
NP0203207

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=O)OC1C(O)C(O)COC1OC1CC2C3CC=C4CC(O)CC(OC5OC(CO)C(O)C(O)C5O)C4(C)C3CCC2(C)C1C(C)CC=CC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C48H72O17/c1-23(10-9-14-46(2,3)57)36-31(62-45-42(37(52)30(51)22-61-45)65-43(56)24-16-32(58-6)41(60-8)33(17-24)59-7)20-29-27-12-11-25-18-26(50)19-35(48(25,5)28(27)13-15-47(29,36)4)64-44-40(55)39(54)38(53)34(21-49)63-44/h9,11,14,16-17,23,26-31,34-40,42,44-45,49-55,57H,10,12-13,15,18-22H2,1-8H3

> <INCHI_KEY>
QXQZKTOQFBUBGT-UHFFFAOYSA-N

> <FORMULA>
C48H72O17

> <MOLECULAR_WEIGHT>
921.087

> <EXACT_MASS>
920.476950858

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
99.51048122426751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-{[5-hydroxy-14-(6-hydroxy-6-methylhept-4-en-2-yl)-2,15-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
1.9343399813333382

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.756371488323925

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.113127150162711

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5822523914759365

> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994

> <JCHEM_REFRACTIVITY>
234.55530000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-{[5-hydroxy-14-(6-hydroxy-6-methylhept-4-en-2-yl)-2,15-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -6.923  -3.007   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.746  -2.014   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.297  -2.537   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.120  -1.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.671  -2.068   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.400  -3.584   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.578  -4.576   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.307  -6.092   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.484  -7.085   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.026  -4.053   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.203  -5.046   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.932  -6.562   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.494  -1.075   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.765   0.441   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.954  -1.598   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.132  -0.605   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.860   0.911   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.412   1.434   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.038   1.903   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.767   3.419   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.486   1.380   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.757  -0.136   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.580  -1.129   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.277  -7.687   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.753  -9.135   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.746 -10.313   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.223 -11.761   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.707 -12.032   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.262 -10.042   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.255 -11.219   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.785  -8.593   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.793  -7.416   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.888  -7.500   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.468  -8.926   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.578 -11.358   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.739 -11.087   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.307  -9.197   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   16   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   56                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   54                                                  
CONECT   28   27   29   51                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   49                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   49                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47                                                            
CONECT   49   36   31   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   28   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   27   55   56                                             
CONECT   55   54                                                            
CONECT   56   54   25   57                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64   65                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   62                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-2-{[5-hydroxy-14-(6-hydroxy-6-methylhept-4-en-2-yl)-2,15-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoic acid	Generator
4,5-Dihydroxy-2-{[5-hydroxy-14-(6-hydroxy-6-methylhept-4-en-2-yl)-2,15-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoic acid	Generator

Chemical Formula

C₄₈H₇₂O₁₇

Average Mass

921.0870 Da

Monoisotopic Mass

920.47695 Da

IUPAC Name

4,5-dihydroxy-2-{[5-hydroxy-14-(6-hydroxy-6-methylhept-4-en-2-yl)-2,15-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C(=O)OC1C(O)C(O)COC1OC1CC2C3CC=C4CC(O)CC(OC5OC(CO)C(O)C(O)C5O)C4(C)C3CCC2(C)C1C(C)CC=CC(C)(C)O

InChI Identifier

InChI=1S/C48H72O17/c1-23(10-9-14-46(2,3)57)36-31(62-45-42(37(52)30(51)22-61-45)65-43(56)24-16-32(58-6)41(60-8)33(17-24)59-7)20-29-27-12-11-25-18-26(50)19-35(48(25,5)28(27)13-15-47(29,36)4)64-44-40(55)39(54)38(53)34(21-49)63-44/h9,11,14,16-17,23,26-31,34-40,42,44-45,49-55,57H,10,12-13,15,18-22H2,1-8H3

InChI Key

QXQZKTOQFBUBGT-UHFFFAOYSA-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
Ornithogalum saundersiae	LOTUS Database	35616633

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
Cholesterol
Cholesterol-skeleton
Steroidal glycoside
Cholestane-skeleton
25-hydroxysteroid
Hydrolyzable tannin
Diterpenoid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Tannin
Terpene glycoside
Delta-5-steroid
Gallic acid or derivatives
Glycosyl compound
M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phenol ether
Methoxybenzene
Anisole
Benzoyl
Phenoxy compound
Alkyl aryl ether
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Ether
Carboxylic acid derivative
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen 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
logP	2.45	ALOGPS
logP	1.93	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	252.75 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	234.56 m³·mol⁻¹	ChemAxon
Polarizability	99.51 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

85043645

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-dihydroxy-2-{[7-hydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-9a,11a-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate (NP0203207)

MOL for NP0203207 (4,5-dihydroxy-2-{[7-hydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-9a,11a-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate)

3D MOL for NP0203207 (4,5-dihydroxy-2-{[7-hydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-9a,11a-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate)

3D SDF for NP0203207 (4,5-dihydroxy-2-{[7-hydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-9a,11a-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate)

3D-SDF for NP0203207 (4,5-dihydroxy-2-{[7-hydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-9a,11a-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate)

PDB for NP0203207 (4,5-dihydroxy-2-{[7-hydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-9a,11a-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate)

3D PDB for NP0203207 (4,5-dihydroxy-2-{[7-hydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-9a,11a-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate)

SMILES for NP0203207 (4,5-dihydroxy-2-{[7-hydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-9a,11a-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate)

INCHI for NP0203207 (4,5-dihydroxy-2-{[7-hydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-9a,11a-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate)

Structure for NP0203207 (4,5-dihydroxy-2-{[7-hydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-9a,11a-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate)

3D Structure for NP0203207 (4,5-dihydroxy-2-{[7-hydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-9a,11a-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoate)