NP-MRD: Showing NP-Card for 11-O-p-hydroxybenzoylnorbergenin (NP0038690)

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Record Information

Version

2.0

Created at

2021-06-20 21:18:40 UTC

Updated at

2021-06-30 00:11:36 UTC

NP-MRD ID

NP0038690

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-O-p-hydroxybenzoylnorbergenin

Provided By

JEOL Database JEOL Logo

Description

11-O-p-hydroxybenzoylnorbergenin is found in Diospyros sanza-minika. 11-O-p-hydroxybenzoylnorbergenin was first documented in 2009 (Tangmouo, J. G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123183D          

 49 52  0  0  0  0            999 V2000
   -3.9841    1.1285   -2.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    0.2614   -2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    0.4996   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    1.8795   -1.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2153    2.6545   -2.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2718    3.0185   -3.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    3.9488   -1.9509 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2010    4.6138   -3.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8133    5.8337   -2.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    3.6801   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    3.1771    0.2407 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9779    3.0278    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    2.0772    2.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    1.9167    3.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    2.7058    3.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    2.5534    4.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    3.6477    2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    4.4150    2.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    3.8122    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    4.7622    0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    1.2477    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    0.6033    3.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    1.2673    1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    1.8000   -0.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4536   -1.1964   -2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -2.1609   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -3.5191   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770   -3.9102   -2.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933   -5.2462   -2.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -2.9659   -3.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550   -1.6064   -3.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    2.3429   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    2.0011   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    2.4093   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    4.6740   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    4.8493   -3.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    3.9714   -3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    6.2437   -3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    3.8776    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    1.1909    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    3.2104    4.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    5.0003    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    4.6789   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    1.0913   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -1.8750   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -4.2708   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -5.3753   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737   -3.2643   -3.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145   -0.8680   -3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  4  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
 28 29  1  0  0  0  0
  4 32  1  1  0  0  0
  7 35  1  1  0  0  0
  5 33  1  6  0  0  0
 14 40  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
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 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
  9 38  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 29 47  1  0  0  0  0
M  END

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.9841    1.1285   -2.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    0.2614   -2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    0.4996   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    1.8795   -1.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2153    2.6545   -2.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2718    3.0185   -3.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    3.9488   -1.9509 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2010    4.6138   -3.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    5.8337   -2.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    3.6801   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    3.1771    0.2407 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9779    3.0278    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    2.0772    2.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    1.9167    3.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    2.7058    3.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    2.5534    4.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    3.6477    2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    4.4150    2.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    3.8122    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    4.7622    0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    1.2477    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    0.6033    3.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    1.2673    1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    1.8000   -0.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4536   -1.1964   -2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -2.1609   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -3.5191   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770   -3.9102   -2.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933   -5.2462   -2.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -2.9659   -3.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550   -1.6064   -3.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    2.3429   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    2.0011   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    2.4093   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5134    4.8493   -3.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    3.9714   -3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    6.2437   -3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    3.8776    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    1.1909    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    3.2104    4.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6737   -3.2643   -3.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145   -0.8680   -3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  4  3  1  0
 24 23  1  0
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 23 21  1  0
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M  END


  Mrv1652306202123183D          

 49 52  0  0  0  0            999 V2000
   -3.9841    1.1285   -2.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    0.2614   -2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    0.4996   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    1.8795   -1.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2718    3.0185   -3.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6508    1.9167    3.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    2.7058    3.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    2.5534    4.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    3.6477    2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    4.4150    2.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4536   -1.1964   -2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -2.1609   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -3.5191   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0320    2.4093   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3806    3.2104    4.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    5.0003    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    4.6789   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    1.0913   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9953   -5.3753   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737   -3.2643   -3.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145   -0.8680   -3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  0  0  0  0
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 13 14  1  0  0  0  0
  8  9  1  0  0  0  0
  3  2  1  0  0  0  0
 14 15  2  0  0  0  0
  2  1  2  0  0  0  0
  4 24  1  0  0  0  0
  2 25  1  0  0  0  0
 15 17  1  0  0  0  0
 25 26  2  0  0  0  0
  4  5  1  0  0  0  0
 26 27  1  0  0  0  0
 17 19  2  0  0  0  0
 27 28  2  0  0  0  0
 19 12  1  0  0  0  0
 28 30  1  0  0  0  0
 11 10  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
  7  8  1  0  0  0  0
 28 29  1  0  0  0  0
  4 32  1  1  0  0  0
  7 35  1  1  0  0  0
  5 33  1  6  0  0  0
 14 40  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  6 34  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
  9 38  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@]1([H])[C@@]([H])(O[H])[C@@]([H])(O[C@]2([H])C3=C(C([H])=C(O[H])C(O[H])=C3O[H])C(=O)O[C@@]12[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-6-11-14(25)17(30-19(27)7-1-3-8(22)4-2-7)18-16(29-11)12-9(20(28)31-18)5-10(23)13(24)15(12)26/h1-5,11,14,16-18,21-26H,6H2/t11-,14-,16+,17+,18+/m0/s1

> <INCHI_KEY>
NZTFFMFJNPLGSO-MOSHLBJQSA-N

> <FORMULA>
C20H18O11

> <MOLECULAR_WEIGHT>
434.353

> <EXACT_MASS>
434.0849114

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.72631283524167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S,5S,6R,7R)-5,12,13,14-tetrahydroxy-4-(hydroxymethyl)-9-oxo-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),11,13-trien-6-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.8190175056666662

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.567899501412633

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.740866514351265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9792118771763016

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
100.6859

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5S,6R,7R)-5,12,13,14-tetrahydroxy-4-(hydroxymethyl)-9-oxo-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),11,13-trien-6-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.9841    1.1285   -2.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    0.2614   -2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    0.4996   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    1.8795   -1.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2153    2.6545   -2.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2718    3.0185   -3.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    3.9488   -1.9509 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2010    4.6138   -3.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    5.8337   -2.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    3.6801   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    3.1771    0.2407 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9779    3.0278    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    2.0772    2.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    1.9167    3.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    2.7058    3.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    2.5534    4.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    3.6477    2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    4.4150    2.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    3.8122    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    4.7622    0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    1.2477    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    0.6033    3.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    1.2673    1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    1.8000   -0.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4536   -1.1964   -2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -2.1609   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -3.5191   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770   -3.9102   -2.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933   -5.2462   -2.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -2.9659   -3.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550   -1.6064   -3.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    2.3429   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    2.0011   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    2.4093   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    4.6740   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    4.8493   -3.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    3.9714   -3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    6.2437   -3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    3.8776    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    1.1909    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    3.2104    4.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    5.0003    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    4.6789   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    1.0913   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -1.8750   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -4.2708   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -5.3753   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737   -3.2643   -3.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145   -0.8680   -3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  4  3  1  0
 24 23  1  0
 24 44  1  6
 23 21  1  0
 11 39  1  1
 21 13  1  0
  5  6  1  0
 10  7  1  0
 21 22  2  0
  7  5  1  0
 15 16  1  0
 12 13  2  0
 17 18  1  0
 11 24  1  0
 19 20  1  0
 13 14  1  0
  8  9  1  0
  3  2  1  0
 14 15  2  0
  2  1  2  0
  4 24  1  0
  2 25  1  0
 15 17  1  0
 25 26  2  0
  4  5  1  0
 26 27  1  0
 17 19  2  0
 27 28  2  0
 19 12  1  0
 28 30  1  0
 11 10  1  0
 30 31  2  0
 31 25  1  0
  7  8  1  0
 28 29  1  0
  4 32  1  1
  7 35  1  1
  5 33  1  6
 14 40  1  0
  8 36  1  0
  8 37  1  0
  6 34  1  0
 16 41  1  0
 18 42  1  0
 20 43  1  0
  9 38  1  0
 26 45  1  0
 27 46  1  0
 30 48  1  0
 31 49  1  0
 29 47  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  O   UNK     0      -3.984   1.129  -2.476  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.221   0.261  -2.080  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.037   0.500  -1.471  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.727   1.880  -1.123  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.215   2.655  -2.362  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.272   3.018  -3.256  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.488   3.949  -1.951  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.201   4.614  -3.150  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.813   5.834  -2.722  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.516   3.680  -0.957  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.068   3.177   0.241  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.978   3.028   1.310  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.743   2.077   2.327  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.651   1.917   3.385  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.790   2.706   3.424  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.677   2.553   4.450  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.029   3.648   2.433  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.160   4.415   2.504  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.133   3.812   1.381  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.454   4.762   0.448  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.498   1.248   2.320  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.845   0.603   3.299  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.237   1.267   1.178  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.652   1.800  -0.028  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.454  -1.196  -2.249  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.620  -2.161  -1.667  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.884  -3.519  -1.858  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.977  -3.910  -2.624  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.193  -5.246  -2.782  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.817  -2.966  -3.205  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.555  -1.606  -3.016  0.00  0.00           C+0
HETATM   32  H   UNK     0      -2.636   2.343  -0.717  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.533   2.001  -2.920  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.032   2.409  -3.133  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.200   4.674  -1.534  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.513   4.849  -3.945  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.993   3.971  -3.548  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.206   6.244  -3.513  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.826   3.878   0.618  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.469   1.191   4.174  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.381   3.210   4.272  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.101   5.000   1.720  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.831   4.679  -0.308  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.122   1.091  -0.358  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.768  -1.875  -1.056  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.242  -4.271  -1.406  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.995  -5.375  -3.315  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.674  -3.264  -3.802  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.215  -0.868  -3.469  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3    1   25                                                  
CONECT    3    4    2                                                       
CONECT    4    3   24    5   32                                             
CONECT    5    6    7    4   33                                             
CONECT    6    5   34                                                       
CONECT    7   10    5    8   35                                             
CONECT    8    9    7   36   37                                             
CONECT    9    8   38                                                       
CONECT   10    7   11                                                       
CONECT   11   12   39   24   10                                             
CONECT   12   11   13   19                                                  
CONECT   13   21   12   14                                                  
CONECT   14   13   15   40                                                  
CONECT   15   16   14   17                                                  
CONECT   16   15   41                                                       
CONECT   17   18   15   19                                                  
CONECT   18   17   42                                                       
CONECT   19   20   17   12                                                  
CONECT   20   19   43                                                       
CONECT   21   23   13   22                                                  
CONECT   22   21                                                            
CONECT   23   24   21                                                       
CONECT   24   23   44   11    4                                             
CONECT   25    2   26   31                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28   46                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28   47                                                       
CONECT   30   28   31   48                                                  
CONECT   31   30   25   49                                                  
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   11                                                            
CONECT   40   14                                                            
CONECT   41   16                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   24                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   29                                                            
CONECT   48   30                                                            
CONECT   49   31                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

RDKit          3D

49 52  0  0  0  0  0  0  0  0999 V2000
   -3.9841    1.1285   -2.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    0.2614   -2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    0.4996   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    1.8795   -1.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2153    2.6545   -2.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2718    3.0185   -3.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    3.9488   -1.9509 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2010    4.6138   -3.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    5.8337   -2.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    3.6801   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    3.1771    0.2407 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9779    3.0278    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    2.0772    2.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    1.9167    3.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    2.7058    3.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    2.5534    4.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    3.6477    2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    4.4150    2.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    3.8122    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    4.7622    0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    1.2477    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    0.6033    3.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    1.2673    1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    1.8000   -0.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4536   -1.1964   -2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -2.1609   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -3.5191   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770   -3.9102   -2.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933   -5.2462   -2.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -2.9659   -3.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550   -1.6064   -3.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    2.3429   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    2.0011   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    2.4093   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    4.6740   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    4.8493   -3.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    3.9714   -3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    6.2437   -3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    3.8776    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    1.1909    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    3.2104    4.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    5.0003    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    4.6789   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    1.0913   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -1.8750   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -4.2708   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -5.3753   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737   -3.2643   -3.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145   -0.8680   -3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  4  3  1  0
 24 23  1  0
 24 44  1  6
 23 21  1  0
 11 39  1  1
 21 13  1  0
  5  6  1  0
 10  7  1  0
 21 22  2  0
  7  5  1  0
 15 16  1  0
 12 13  2  0
 17 18  1  0
 11 24  1  0
 19 20  1  0
 13 14  1  0
  8  9  1  0
  3  2  1  0
 14 15  2  0
  2  1  2  0
  4 24  1  0
  2 25  1  0
 15 17  1  0
 25 26  2  0
  4  5  1  0
 26 27  1  0
 17 19  2  0
 27 28  2  0
 19 12  1  0
 28 30  1  0
 11 10  1  0
 30 31  2  0
 31 25  1  0
  7  8  1  0
 28 29  1  0
  4 32  1  1
  7 35  1  1
  5 33  1  6
 14 40  1  0
  8 36  1  0
  8 37  1  0
  6 34  1  0
 16 41  1  0
 18 42  1  0
 20 43  1  0
  9 38  1  0
 26 45  1  0
 27 46  1  0
 30 48  1  0
 31 49  1  0
 29 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₁₁

Average Mass

434.3530 Da

Monoisotopic Mass

434.08491 Da

IUPAC Name

(2R,4S,5S,6R,7R)-5,12,13,14-tetrahydroxy-4-(hydroxymethyl)-9-oxo-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),11,13-trien-6-yl 4-hydroxybenzoate

Traditional Name

(2R,4S,5S,6R,7R)-5,12,13,14-tetrahydroxy-4-(hydroxymethyl)-9-oxo-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),11,13-trien-6-yl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@]1([H])[C@@]([H])(O[H])[C@@]([H])(O[C@]2([H])C3=C(C([H])=C(O[H])C(O[H])=C3O[H])C(=O)O[C@@]12[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C20H18O11/c21-6-11-14(25)17(30-19(27)7-1-3-8(22)4-2-7)18-16(29-11)12-9(20(28)31-18)5-10(23)13(24)15(12)26/h1-5,11,14,16-18,21-26H,6H2/t11-,14-,16+,17+,18+/m0/s1

InChI Key

NZTFFMFJNPLGSO-MOSHLBJQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Diospyros sanza-minika	JEOL database	Tangmouo, J. G., et al, Phytochem. Lett. 2, 192 (2009)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.92	ALOGPS
logP	0.82	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.69 m³·mol⁻¹	ChemAxon
Polarizability	41.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Tangmouo, J. G., et al. (2009). Tangmouo, J. G., et al, Phytochem. Lett. 2, 192 (2009). Phytochem..

Showing NP-Card for 11-O-p-hydroxybenzoylnorbergenin (NP0038690)

MOL for NP0038690 (11-O-p-hydroxybenzoylnorbergenin)

3D MOL for NP0038690 (11-O-p-hydroxybenzoylnorbergenin)

3D SDF for NP0038690 (11-O-p-hydroxybenzoylnorbergenin)

3D-SDF for NP0038690 (11-O-p-hydroxybenzoylnorbergenin)

PDB for NP0038690 (11-O-p-hydroxybenzoylnorbergenin)

3D PDB for NP0038690 (11-O-p-hydroxybenzoylnorbergenin)

SMILES for NP0038690 (11-O-p-hydroxybenzoylnorbergenin)

INCHI for NP0038690 (11-O-p-hydroxybenzoylnorbergenin)

Structure for NP0038690 (11-O-p-hydroxybenzoylnorbergenin)

3D Structure for NP0038690 (11-O-p-hydroxybenzoylnorbergenin)