NP-MRD: Showing NP-Card for 14-O-methylacetal-15-O-[6 '-(p-hydroxyphenyl-acetyl)]-beta-D-glucopyranos+ (NP0029742)

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Record Information

Version

2.0

Created at

2021-06-19 21:17:14 UTC

Updated at

2021-06-29 23:57:18 UTC

NP-MRD ID

NP0029742

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-O-methylacetal-15-O-[6 '-(p-hydroxyphenyl-acetyl)]-beta-D-glucopyranos+

Provided By

JEOL Database JEOL Logo

Description

14-O-methylacetal-15-O-[6 '-(p-hydroxyphenyl-acetyl)]-beta-D-glucopyranos+ is found in Sonchus asper. 14-O-methylacetal-15-O-[6 '-(p-hydroxyphenyl-acetyl)]-beta-D-glucopyranos+ was first documented in 2000 (Helal, A. M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123173D          

 78 82  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    4.6404    1.2668    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -0.8531   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -1.5586   -3.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788   -0.4228   -3.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291   -1.0252   -2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -0.6650    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 32  8  1  0
  8  7  2  0
 35 34  2  0
 25 24  2  0
 11 30  1  0
 35 36  1  0
  7  6  1  0
 30 28  1  0
 36 37  1  0
 42  6  1  0
 28 26  1  0
 26 13  1  0
 13 12  1  0
 12 11  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
 42  2  1  0
 37 42  1  0
 26 27  1  0
 37 38  1  0
 28 29  1  0
  2  1  2  3
 30 31  1  0
  3  4  2  0
 35 39  1  0
 20 19  2  0
 39 40  1  0
 14 15  1  0
  8  9  1  0
  9 10  1  0
 38 39  1  0
 33 32  1  0
 40 41  1  0
 24 22  1  0
 15 16  1  0
 22 21  2  0
 16 18  1  0
 18 19  1  0
 21 20  1  0
 22 23  1  0
 19 25  1  0
 16 17  2  0
 13 14  1  0
 11 10  1  0
 21 56  1  0
 20 55  1  0
 25 59  1  0
 24 58  1  0
 11 49  1  1
 26 60  1  6
 27 61  1  0
 28 62  1  1
 29 63  1  0
 30 64  1  6
 31 65  1  0
 14 51  1  0
 14 52  1  0
 13 50  1  1
 33 68  1  0
 33 69  1  0
 32 66  1  0
 32 67  1  0
 34 70  1  0
  7 46  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  1
 42 78  1  6
  6 45  1  1
  1 43  1  0
  1 44  1  0
 39 74  1  6
  9 47  1  0
  9 48  1  0
 41 75  1  0
 41 76  1  0
 41 77  1  0
 18 53  1  0
 18 54  1  0
 23 57  1  0
M  END


  Mrv1652306192123173D          

 78 82  0  0  0  0            999 V2000
    4.2729   -1.1812    2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -0.4256    2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -0.0684    3.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -0.4255    4.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    0.7212    2.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    1.0226    1.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2823    0.6598    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    1.3230   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    0.7481   -0.8923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7169    1.6159   -0.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777    1.4014    0.6729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8896    0.1172    0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384   -0.1441    2.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9904   -1.5755    2.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9213   -2.5099    1.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -3.0408    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947   -2.8367   -0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -3.9519    0.4345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6416   -3.4607   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -3.2250   -1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -2.7978   -2.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -2.6183   -2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -2.2134   -3.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -2.8557   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -3.2754   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406    0.8740    2.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0391    0.6860    3.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932    2.2977    2.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0691    3.2325    2.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    2.4981    0.8903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7527    3.8109    0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    2.6369   -0.8778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7701    2.5269   -2.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7723    1.4193   -2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    1.2480   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    2.0482   -0.6882 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8732    0.9155    0.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4936   -0.0540   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    0.0737   -1.9394 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8322    0.3924   -2.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -0.7198   -3.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    0.1716    1.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9642   -1.4469    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -1.5578    3.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466    2.0946    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -0.2871    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.6859   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -0.2699   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    1.4978    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -0.0845    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824   -1.8147    3.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8127   -1.6981    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -4.9411    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -4.0966    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -3.3718   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.6176   -3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -2.1984   -4.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -2.7294   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -3.4670    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    0.7493    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973    1.4712    3.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    2.5096    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009    4.0982    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0931    2.4655    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337    3.8249    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    3.3141   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    3.1577   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    3.4854   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.3866   -3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060    0.6857   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    2.7938   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    2.5757   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    1.2668    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -0.8531   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -1.5586   -3.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788   -0.4228   -3.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291   -1.0252   -2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -0.6650    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0  0  0  0
 32  8  1  0  0  0  0
  8  7  2  0  0  0  0
 35 34  2  0  0  0  0
 25 24  2  0  0  0  0
 11 30  1  0  0  0  0
 35 36  1  0  0  0  0
  7  6  1  0  0  0  0
 30 28  1  0  0  0  0
 36 37  1  0  0  0  0
 42  6  1  0  0  0  0
 28 26  1  0  0  0  0
 26 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
 42  2  1  0  0  0  0
 37 42  1  0  0  0  0
 26 27  1  0  0  0  0
 37 38  1  0  0  0  0
 28 29  1  0  0  0  0
  2  1  2  3  0  0  0
 30 31  1  0  0  0  0
  3  4  2  0  0  0  0
 35 39  1  0  0  0  0
 20 19  2  0  0  0  0
 39 40  1  0  0  0  0
 14 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 38 39  1  0  0  0  0
 33 32  1  0  0  0  0
 40 41  1  0  0  0  0
 24 22  1  0  0  0  0
 15 16  1  0  0  0  0
 22 21  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 19 25  1  0  0  0  0
 16 17  2  0  0  0  0
 13 14  1  0  0  0  0
 11 10  1  0  0  0  0
 21 56  1  0  0  0  0
 20 55  1  0  0  0  0
 25 59  1  0  0  0  0
 24 58  1  0  0  0  0
 11 49  1  1  0  0  0
 26 60  1  6  0  0  0
 27 61  1  0  0  0  0
 28 62  1  1  0  0  0
 29 63  1  0  0  0  0
 30 64  1  6  0  0  0
 31 65  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 13 50  1  1  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 34 70  1  0  0  0  0
  7 46  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  1  0  0  0
 42 78  1  6  0  0  0
  6 45  1  1  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 39 74  1  6  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 41 77  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029742

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C2=C([H])/[C@@]3([H])OC(=O)C(=C([H])[H])[C@]3([H])[C@@]3([H])O[C@]([H])(OC([H])([H])[H])\C(=C([H])\C([H])([H])C\2([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O12/c1-15-24-20(40-28(15)36)10-17(4-3-5-18-12-21(24)41-29(18)37-2)13-39-30-27(35)26(34)25(33)22(42-30)14-38-23(32)11-16-6-8-19(31)9-7-16/h5-10,20-22,24-27,29-31,33-35H,1,3-4,11-14H2,2H3/b17-10+,18-5+/t20-,21+,22-,24+,25-,26+,27-,29+,30-/m1/s1

> <INCHI_KEY>
ZWPBLILWVHAYBJ-XXSPQHKOSA-N

> <FORMULA>
C30H36O12

> <MOLECULAR_WEIGHT>
588.606

> <EXACT_MASS>
588.220676599

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.37626309819102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,6R,7E,13S)-13-methoxy-3-methylidene-4-oxo-5,14-dioxatricyclo[10.2.1.0^{2,6}]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.5511329303333332

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.212867921584659

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495588894453896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649085218095647

> <JCHEM_POLAR_SURFACE_AREA>
170.43999999999997

> <JCHEM_REFRACTIVITY>
145.60510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,6R,7E,13S)-13-methoxy-3-methylidene-4-oxo-5,14-dioxatricyclo[10.2.1.0^{2,6}]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl (4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    4.2729   -1.1812    2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -0.4256    2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -0.0684    3.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -0.4255    4.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    0.7212    2.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    1.0226    1.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2823    0.6598    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    1.3230   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    0.7481   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    1.6159   -0.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777    1.4014    0.6729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8896    0.1172    0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384   -0.1441    2.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9904   -1.5755    2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -2.5099    1.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -3.0408    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947   -2.8367   -0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -3.9519    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -3.4607   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -3.2250   -1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -2.7978   -2.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -2.6183   -2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -2.2134   -3.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -2.8557   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -3.2754   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406    0.8740    2.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0391    0.6860    3.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932    2.2977    2.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0691    3.2325    2.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    2.4981    0.8903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7527    3.8109    0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    2.6369   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    2.5269   -2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723    1.4193   -2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    1.2480   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    2.0482   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732    0.9155    0.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4936   -0.0540   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    0.0737   -1.9394 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8322    0.3924   -2.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -0.7198   -3.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    0.1716    1.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9642   -1.4469    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -1.5578    3.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466    2.0946    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -0.2871    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.6859   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -0.2699   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    1.4978    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -0.0845    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824   -1.8147    3.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8127   -1.6981    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -4.9411    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -4.0966    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -3.3718   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.6176   -3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -2.1984   -4.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -2.7294   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -3.4670    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    0.7493    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973    1.4712    3.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    2.5096    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009    4.0982    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0931    2.4655    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337    3.8249    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    3.3141   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    3.1577   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    3.4854   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.3866   -3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060    0.6857   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    2.7938   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    2.5757   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    1.2668    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -0.8531   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -1.5586   -3.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788   -0.4228   -3.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291   -1.0252   -2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -0.6650    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 32  8  1  0
  8  7  2  0
 35 34  2  0
 25 24  2  0
 11 30  1  0
 35 36  1  0
  7  6  1  0
 30 28  1  0
 36 37  1  0
 42  6  1  0
 28 26  1  0
 26 13  1  0
 13 12  1  0
 12 11  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
 42  2  1  0
 37 42  1  0
 26 27  1  0
 37 38  1  0
 28 29  1  0
  2  1  2  3
 30 31  1  0
  3  4  2  0
 35 39  1  0
 20 19  2  0
 39 40  1  0
 14 15  1  0
  8  9  1  0
  9 10  1  0
 38 39  1  0
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 24 22  1  0
 15 16  1  0
 22 21  2  0
 16 18  1  0
 18 19  1  0
 21 20  1  0
 22 23  1  0
 19 25  1  0
 16 17  2  0
 13 14  1  0
 11 10  1  0
 21 56  1  0
 20 55  1  0
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 24 58  1  0
 11 49  1  1
 26 60  1  6
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 29 63  1  0
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 14 51  1  0
 14 52  1  0
 13 50  1  1
 33 68  1  0
 33 69  1  0
 32 66  1  0
 32 67  1  0
 34 70  1  0
  7 46  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  1
 42 78  1  6
  6 45  1  1
  1 43  1  0
  1 44  1  0
 39 74  1  6
  9 47  1  0
  9 48  1  0
 41 75  1  0
 41 76  1  0
 41 77  1  0
 18 53  1  0
 18 54  1  0
 23 57  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.273  -1.181   2.536  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.193  -0.426   2.297  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.245  -0.068   3.367  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.300  -0.426   4.529  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.283   0.721   2.834  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.546   1.023   1.451  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.282   0.660   0.706  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.351   1.323  -0.286  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.615   0.748  -0.892  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.717   1.616  -0.628  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.278   1.401   0.673  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.890   0.117   0.757  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.438  -0.144   2.059  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.990  -1.575   2.091  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.921  -2.510   1.833  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.876  -3.041   0.578  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.695  -2.837  -0.310  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.676  -3.952   0.435  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.642  -3.461  -0.552  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.980  -3.225  -1.894  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.016  -2.798  -2.810  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.296  -2.618  -2.388  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.269  -2.213  -3.252  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.655  -2.856  -1.067  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.310  -3.275  -0.150  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.541   0.874   2.386  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.039   0.686   3.711  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.993   2.298   2.252  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.069   3.232   2.432  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.334   2.498   0.890  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.753   3.811   0.842  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.110   2.637  -0.878  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.770   2.527  -2.266  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.772   1.419  -2.463  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.933   1.248  -1.810  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.481   2.048  -0.688  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.873   0.916   0.247  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.494  -0.054  -0.642  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.865   0.074  -1.939  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.832   0.392  -2.929  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.666  -0.720  -3.215  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.737   0.172   1.005  0.00  0.00           C+0
HETATM   43  H   UNK     0       4.964  -1.447   1.742  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.490  -1.558   3.533  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.747   2.095   1.422  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.154  -0.287   1.031  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.498   0.686  -1.980  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.826  -0.270  -0.548  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.484   1.498   1.424  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.623  -0.085   2.793  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.382  -1.815   3.085  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.813  -1.698   1.377  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.037  -4.941   0.128  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.219  -4.097   1.422  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.003  -3.372  -2.237  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.309  -2.618  -3.839  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.892  -2.198  -4.149  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.687  -2.729  -0.754  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.011  -3.467   0.879  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.388   0.749   1.700  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.597   1.471   3.889  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.282   2.510   3.060  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.701   4.098   2.160  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.093   2.466   0.099  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.234   3.825   0.013  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.750   3.314  -0.959  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.781   3.158  -0.190  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.240   3.485  -2.520  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.023   2.387  -3.013  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.506   0.686  -3.223  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.826   2.794  -0.249  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.377   2.576  -1.039  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.640   1.267   0.947  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.332  -0.853  -2.176  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.074  -1.559  -3.594  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.379  -0.423  -3.990  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.229  -1.025  -2.328  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.385  -0.665   0.386  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    3   42    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6    7   42    5   45                                             
CONECT    7    8    6   46                                                  
CONECT    8   32    7    9                                                  
CONECT    9    8   10   47   48                                             
CONECT   10    9   11                                                       
CONECT   11   30   12   10   49                                             
CONECT   12   13   11                                                       
CONECT   13   26   12   14   50                                             
CONECT   14   15   13   51   52                                             
CONECT   15   14   16                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   53   54                                             
CONECT   19   20   18   25                                                  
CONECT   20   19   21   55                                                  
CONECT   21   22   20   56                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22   57                                                       
CONECT   24   25   22   58                                                  
CONECT   25   24   19   59                                                  
CONECT   26   28   13   27   60                                             
CONECT   27   26   61                                                       
CONECT   28   30   26   29   62                                             
CONECT   29   28   63                                                       
CONECT   30   11   28   31   64                                             
CONECT   31   30   65                                                       
CONECT   32    8   33   66   67                                             
CONECT   33   34   32   68   69                                             
CONECT   34   33   35   70                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   71   72                                             
CONECT   37   36   42   38   73                                             
CONECT   38   37   39                                                       
CONECT   39   35   40   38   74                                             
CONECT   40   39   41                                                       
CONECT   41   40   75   76   77                                             
CONECT   42    6    2   37   78                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   39                                                            
CONECT   75   41                                                            
CONECT   76   41                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
    4.2729   -1.1812    2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -0.4256    2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -0.0684    3.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -0.4255    4.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    0.7212    2.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    1.0226    1.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2823    0.6598    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    1.3230   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    0.7481   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    1.6159   -0.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777    1.4014    0.6729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8896    0.1172    0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384   -0.1441    2.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9904   -1.5755    2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -2.5099    1.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -3.0408    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947   -2.8367   -0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -3.9519    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -3.4607   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -3.2250   -1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -2.7978   -2.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -2.6183   -2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -2.2134   -3.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₁₂

Average Mass

588.6060 Da

Monoisotopic Mass

588.22068 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,6R,7E,13S)-13-methoxy-3-methylidene-4-oxo-5,14-dioxatricyclo[10.2.1.0^{2,6}]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

Traditional Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,6R,7E,13S)-13-methoxy-3-methylidene-4-oxo-5,14-dioxatricyclo[10.2.1.0^{2,6}]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl (4-hydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C2=C([H])/[C@@]3([H])OC(=O)C(=C([H])[H])[C@]3([H])[C@@]3([H])O[C@]([H])(OC([H])([H])[H])\C(=C([H])\C([H])([H])C\2([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C30H36O12/c1-15-24-20(40-28(15)36)10-17(4-3-5-18-12-21(24)41-29(18)37-2)13-39-30-27(35)26(34)25(33)22(42-30)14-38-23(32)11-16-6-8-19(31)9-7-16/h5-10,20-22,24-27,29-31,33-35H,1,3-4,11-14H2,2H3/b17-10+,18-5+/t20-,21+,22-,24+,25-,26+,27-,29+,30-/m1/s1

InChI Key

ZWPBLILWVHAYBJ-XXSPQHKOSA-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
Sonchus asper	JEOL database	Helal, A. M., et al, Phytochemistry 53, 473 (2000)

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	1.11	ALOGPS
logP	1.55	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	145.61 m³·mol⁻¹	ChemAxon
Polarizability	58.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Helal, A. M., et al. (2000). Helal, A. M., et al, Phytochemistry 53, 473 (2000). Phytochem..

Showing NP-Card for 14-O-methylacetal-15-O-[6 '-(p-hydroxyphenyl-acetyl)]-beta-D-glucopyranos+ (NP0029742)

MOL for NP0029742 (14-O-methylacetal-15-O-[6 '-(p-hydroxyphenyl-acetyl)]-beta-D-glucopyranos+)

3D MOL for NP0029742 (14-O-methylacetal-15-O-[6 '-(p-hydroxyphenyl-acetyl)]-beta-D-glucopyranos+)

3D SDF for NP0029742 (14-O-methylacetal-15-O-[6 '-(p-hydroxyphenyl-acetyl)]-beta-D-glucopyranos+)

3D-SDF for NP0029742 (14-O-methylacetal-15-O-[6 '-(p-hydroxyphenyl-acetyl)]-beta-D-glucopyranos+)

PDB for NP0029742 (14-O-methylacetal-15-O-[6 '-(p-hydroxyphenyl-acetyl)]-beta-D-glucopyranos+)

3D PDB for NP0029742 (14-O-methylacetal-15-O-[6 '-(p-hydroxyphenyl-acetyl)]-beta-D-glucopyranos+)

SMILES for NP0029742 (14-O-methylacetal-15-O-[6 '-(p-hydroxyphenyl-acetyl)]-beta-D-glucopyranos+)

INCHI for NP0029742 (14-O-methylacetal-15-O-[6 '-(p-hydroxyphenyl-acetyl)]-beta-D-glucopyranos+)

Structure for NP0029742 (14-O-methylacetal-15-O-[6 '-(p-hydroxyphenyl-acetyl)]-beta-D-glucopyranos+)

3D Structure for NP0029742 (14-O-methylacetal-15-O-[6 '-(p-hydroxyphenyl-acetyl)]-beta-D-glucopyranos+)