NP-MRD: Showing NP-Card for 7-O-beta-D-glucopyranosyldiphysin (NP0039289)

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Record Information

Version

2.0

Created at

2021-06-20 21:45:59 UTC

Updated at

2021-06-30 00:12:32 UTC

NP-MRD ID

NP0039289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-O-beta-D-glucopyranosyldiphysin

Provided By

JEOL Database JEOL Logo

Description

7-O-(beta-D-glucopyranosyl)Diphysin belongs to the class of organic compounds known as neoflavonoid 7-o-glycosides. These are 7-O-glycosylated neoflavonoids. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone. 7-O-beta-D-glucopyranosyldiphysin is found in Ormocarpum kirkii. 7-O-beta-D-glucopyranosyldiphysin was first documented in 2010 (Dhooghe, L.,et al.). Based on a literature review very few articles have been published on 7-O-(beta-D-glucopyranosyl)Diphysin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123463D          

 83 89  0  0  0  0            999 V2000
    1.0857   -4.2697   -3.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -3.4433    0.9753    6.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -0.0736    5.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -1.4271    7.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874   -0.2119    5.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699    1.0441    7.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760    2.4396    3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0478    1.7257    4.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5044   -0.4018    2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5341    1.3824    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    0.5694    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    1.0326    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -0.7456   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    0.7703   -3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    2.8424   -4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    4.5363   -4.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    3.2473   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    1.1462   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
 11 12  1  0
 12 20  1  0
 20  2  1  0
  2  3  1  0
 14 15  2  0
  6  7  1  0
 34 31  1  0
  2  1  2  0
 15 16  1  0
 20 21  1  0
 12 13  1  0
 31 30  1  0
 16 18  2  0
 45 46  2  0
 30 29  1  0
 46 47  1  0
 18 19  1  0
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 19 13  2  0
 48 50  1  0
 50 51  2  0
 51 45  1  0
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 16 17  1  0
 45 44  1  0
 27 40  2  0
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  6  8  2  0
 36 37  1  0
 38 39  1  0
 27 26  1  0
 40 41  1  0
 41 43  2  0
 25 26  2  0
 25 43  1  0
  6  5  1  0
  8  9  1  0
 25 24  1  0
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 44 21  1  0
 21 22  1  0
 22 24  1  0
 27 28  1  0
  9 11  2  0
 21 63  1  1
  4  5  2  0
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  4 11  1  0
 22 23  2  0
 32 33  1  0
 44 78  1  1
 29 38  1  0
  9 10  1  0
 38 36  1  0
 13 14  1  0
 20 62  1  6
 36 34  1  0
 12 56  1  1
 29 28  1  0
 31 32  1  0
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 35 71  1  0
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 37 73  1  0
 38 74  1  1
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 18 60  1  0
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 17 59  1  0
  8 54  1  0
  5 52  1  0
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 46 79  1  0
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 50 82  1  0
 49 81  1  0
 40 76  1  0
 26 64  1  0
 42 77  1  0
 10 55  1  0
 51 83  1  0
M  END


  Mrv1652306202123463D          

 83 89  0  0  0  0            999 V2000
    1.0857   -4.2697   -3.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -3.4338   -3.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -3.6646   -4.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -3.0185   -4.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -3.2172   -5.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174   -2.6502   -5.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3173   -2.8487   -6.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477   -1.9160   -4.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -1.7482   -3.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015   -1.0496   -1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046   -2.2697   -3.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045   -2.0212   -2.1822 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5492   -2.8877   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -4.2916   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -5.0538    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -4.4167    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676   -5.1210    2.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -3.0325    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -2.2723    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -2.0846   -2.9078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7721   -1.8384   -2.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4675   -1.7881   -2.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -1.8783   -4.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -1.6235   -2.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -1.0472   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -1.0118   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785   -0.4097    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -0.4430    1.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    0.4624    2.6065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9551   -0.0468    3.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    0.7666    4.9709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5015    0.2184    6.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1565   -0.9210    6.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817    0.7948    5.1918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1450    1.5975    6.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4415    1.3810    3.9454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8721    1.3579    4.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432    0.5937    2.6980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5818    1.2735    1.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    0.1340    1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    0.0886    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    0.6024    1.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -0.4955   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -0.5672   -1.1675 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1345    0.7448   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    1.2686   -2.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    2.4698   -3.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    3.1665   -3.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    4.3394   -3.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    2.6878   -2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    1.4891   -1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -3.8065   -6.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -2.3770   -6.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343   -1.4806   -3.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -1.4635   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -0.9771   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -4.8272   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212   -6.1371    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278   -6.0693    2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -2.5452    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -1.1880    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -1.3387   -3.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335   -2.7162   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.4415   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    1.4491    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785    1.7776    4.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.9753    6.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -0.0736    5.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -1.4271    7.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874   -0.2119    5.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699    1.0441    7.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760    2.4396    3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0478    1.7257    4.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5044   -0.4018    2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5341    1.3824    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    0.5694    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    1.0326    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -0.7456   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    0.7703   -3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    2.8424   -4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    4.5363   -4.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    3.2473   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    1.1462   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
 11 12  1  0  0  0  0
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 20  2  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  2  0  0  0  0
  6  7  1  0  0  0  0
 34 31  1  0  0  0  0
  2  1  2  0  0  0  0
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 27 40  2  0  0  0  0
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  6  8  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 43  2  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
 25 24  1  0  0  0  0
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 44 21  1  0  0  0  0
 21 22  1  0  0  0  0
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  9 11  2  0  0  0  0
 21 63  1  1  0  0  0
  4  5  2  0  0  0  0
 41 42  1  0  0  0  0
  4 11  1  0  0  0  0
 22 23  2  0  0  0  0
 32 33  1  0  0  0  0
 44 78  1  1  0  0  0
 29 38  1  0  0  0  0
  9 10  1  0  0  0  0
 38 36  1  0  0  0  0
 13 14  1  0  0  0  0
 20 62  1  6  0  0  0
 36 34  1  0  0  0  0
 12 56  1  1  0  0  0
 29 28  1  0  0  0  0
 31 32  1  0  0  0  0
 29 65  1  6  0  0  0
 34 70  1  1  0  0  0
 35 71  1  0  0  0  0
 36 72  1  6  0  0  0
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 39 75  1  0  0  0  0
 32 67  1  0  0  0  0
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 31 66  1  6  0  0  0
 33 69  1  0  0  0  0
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 19 61  1  0  0  0  0
 17 59  1  0  0  0  0
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  5 52  1  0  0  0  0
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 46 79  1  0  0  0  0
 47 80  1  0  0  0  0
 50 82  1  0  0  0  0
 49 81  1  0  0  0  0
 40 76  1  0  0  0  0
 26 64  1  0  0  0  0
 42 77  1  0  0  0  0
 10 55  1  0  0  0  0
 51 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])C2=C(O[H])C([H])=C(O[H])C([H])=C2OC(=O)[C@@]1([H])[C@]1([H])C(=O)OC2=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C([H])C(O[H])=C2[C@]1([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O15/c37-13-24-31(43)32(44)33(45)36(51-24)48-19-11-21(42)28-23(12-19)50-35(47)30(26(28)15-3-7-17(39)8-4-15)29-25(14-1-5-16(38)6-2-14)27-20(41)9-18(40)10-22(27)49-34(29)46/h1-12,24-26,29-33,36-45H,13H2/t24-,25+,26+,29-,30-,31-,32+,33-,36-/m1/s1

> <INCHI_KEY>
RRRUJGWNXQRPQM-KMGDLETRSA-N

> <FORMULA>
C36H32O15

> <MOLECULAR_WEIGHT>
704.637

> <EXACT_MASS>
704.17412033

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
69.6492392970829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S)-5,7-dihydroxy-3-[(3R,4S)-5-hydroxy-4-(4-hydroxyphenyl)-2-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-2-one

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.2576343566666663

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.804873468273351

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.298040626691312

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953457595693

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999994

> <JCHEM_REFRACTIVITY>
172.3724

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-5,7-dihydroxy-3-[(3R,4S)-5-hydroxy-4-(4-hydroxyphenyl)-2-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-1-benzopyran-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydro-1-benzopyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 89  0  0  0  0  0  0  0  0999 V2000
    1.0857   -4.2697   -3.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -3.4338   -3.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -3.6646   -4.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -3.0185   -4.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -3.2172   -5.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174   -2.6502   -5.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3173   -2.8487   -6.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477   -1.9160   -4.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -1.7482   -3.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5015    0.2184    6.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565   -0.9210    6.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817    0.7948    5.1918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1450    1.5975    6.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4415    1.3810    3.9454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8721    1.3579    4.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432    0.5937    2.6980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5818    1.2735    1.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    0.1340    1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    0.0886    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    0.6024    1.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -0.4955   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -0.5672   -1.1675 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1345    0.7448   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    1.2686   -2.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    2.4698   -3.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    3.1665   -3.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    4.3394   -3.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    2.6878   -2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    1.4891   -1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -3.8065   -6.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -2.3770   -6.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343   -1.4806   -3.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -1.4635   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -0.9771   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -4.8272   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212   -6.1371    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278   -6.0693    2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -2.5452    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -1.1880    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -1.3387   -3.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335   -2.7162   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.4415   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    1.4491    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785    1.7776    4.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.9753    6.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -0.0736    5.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -1.4271    7.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874   -0.2119    5.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699    1.0441    7.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760    2.4396    3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0478    1.7257    4.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5044   -0.4018    2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5341    1.3824    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    0.5694    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    1.0326    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -0.7456   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    0.7703   -3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    2.8424   -4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    4.5363   -4.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    3.2473   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    1.1462   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
 11 12  1  0
 12 20  1  0
 20  2  1  0
  2  3  1  0
 14 15  2  0
  6  7  1  0
 34 31  1  0
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 15 16  1  0
 20 21  1  0
 12 13  1  0
 31 30  1  0
 16 18  2  0
 45 46  2  0
 30 29  1  0
 46 47  1  0
 18 19  1  0
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 19 13  2  0
 48 50  1  0
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 51 45  1  0
 48 49  1  0
 16 17  1  0
 45 44  1  0
 27 40  2  0
 34 35  1  0
  6  8  2  0
 36 37  1  0
 38 39  1  0
 27 26  1  0
 40 41  1  0
 41 43  2  0
 25 26  2  0
 25 43  1  0
  6  5  1  0
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 25 24  1  0
 43 44  1  0
 44 21  1  0
 21 22  1  0
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 27 28  1  0
  9 11  2  0
 21 63  1  1
  4  5  2  0
 41 42  1  0
  4 11  1  0
 22 23  2  0
 32 33  1  0
 44 78  1  1
 29 38  1  0
  9 10  1  0
 38 36  1  0
 13 14  1  0
 20 62  1  6
 36 34  1  0
 12 56  1  1
 29 28  1  0
 31 32  1  0
 29 65  1  6
 34 70  1  1
 35 71  1  0
 36 72  1  6
 37 73  1  0
 38 74  1  1
 39 75  1  0
 32 67  1  0
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 31 66  1  6
 33 69  1  0
 14 57  1  0
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 18 60  1  0
 19 61  1  0
 17 59  1  0
  8 54  1  0
  5 52  1  0
  7 53  1  0
 46 79  1  0
 47 80  1  0
 50 82  1  0
 49 81  1  0
 40 76  1  0
 26 64  1  0
 42 77  1  0
 10 55  1  0
 51 83  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       1.086  -4.270  -3.390  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.958  -3.434  -3.600  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.978  -3.665  -4.512  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.217  -3.018  -4.344  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.158  -3.217  -5.352  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.417  -2.650  -5.216  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.317  -2.849  -6.221  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.748  -1.916  -4.082  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.798  -1.748  -3.074  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.202  -1.050  -1.972  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.505  -2.270  -3.196  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.405  -2.021  -2.182  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.549  -2.888  -0.933  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.575  -4.292  -0.984  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.711  -5.054   0.180  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.834  -4.417   1.408  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.968  -5.121   2.566  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.829  -3.033   1.488  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.692  -2.272   0.325  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.040  -2.085  -2.908  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.772  -1.838  -2.044  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.468  -1.788  -2.925  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.448  -1.878  -4.148  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.663  -1.624  -2.237  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.666  -1.047  -0.955  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.889  -1.012  -0.288  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.978  -0.410   0.968  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.224  -0.443   1.528  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.506   0.462   2.607  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.955  -0.047   3.830  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.264   0.767   4.971  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.502   0.218   6.187  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.157  -0.921   6.739  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.782   0.795   5.192  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.145   1.597   6.319  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.441   1.381   3.945  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.872   1.358   4.083  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.043   0.594   2.698  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.582   1.274   1.551  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.832   0.134   1.551  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.614   0.089   0.866  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.515   0.602   1.442  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.513  -0.496  -0.400  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.787  -0.567  -1.167  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.135   0.745  -1.870  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.384   1.269  -2.935  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.749   2.470  -3.553  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.861   3.167  -3.099  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.250   4.339  -3.674  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.606   2.688  -2.033  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.240   1.489  -1.417  0.00  0.00           C+0
HETATM   52  H   UNK     0       4.914  -3.807  -6.231  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.138  -2.377  -6.002  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.734  -1.481  -3.959  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.797  -1.464  -1.190  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.531  -0.977  -1.873  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.499  -4.827  -1.928  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.721  -6.137   0.104  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.928  -6.069   2.358  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.929  -2.545   2.454  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.694  -1.188   0.422  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.036  -1.339  -3.718  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.634  -2.716  -1.394  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.775  -1.442  -0.748  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.078   1.449   2.380  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.878   1.778   4.783  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.443   0.975   6.975  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.486  -0.074   5.899  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.486  -1.427   7.232  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.187  -0.212   5.355  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.970   1.044   7.106  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.176   2.440   3.830  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.048   1.726   4.973  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.504  -0.402   2.715  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.534   1.382   1.746  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.871   0.569   2.542  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.273   1.033   2.279  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.561  -0.746  -0.415  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.509   0.770  -3.304  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.149   2.842  -4.378  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.648   4.536  -4.410  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.466   3.247  -1.676  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.827   1.146  -0.568  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   20    3    1                                                  
CONECT    3    4    2                                                       
CONECT    4    3    5   11                                                  
CONECT    5    6    4   52                                                  
CONECT    6    7    8    5                                                  
CONECT    7    6   53                                                       
CONECT    8    6    9   54                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9   55                                                       
CONECT   11   12    9    4                                                  
CONECT   12   11   20   13   56                                             
CONECT   13   12   19   14                                                  
CONECT   14   15   13   57                                                  
CONECT   15   14   16   58                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   59                                                       
CONECT   18   16   19   60                                                  
CONECT   19   18   13   61                                                  
CONECT   20   12    2   21   62                                             
CONECT   21   20   44   22   63                                             
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   25   22                                                       
CONECT   25   26   43   24                                                  
CONECT   26   27   25   64                                                  
CONECT   27   40   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   30   38   28   65                                             
CONECT   30   31   29                                                       
CONECT   31   34   30   32   66                                             
CONECT   32   33   31   67   68                                             
CONECT   33   32   69                                                       
CONECT   34   31   35   36   70                                             
CONECT   35   34   71                                                       
CONECT   36   37   38   34   72                                             
CONECT   37   36   73                                                       
CONECT   38   39   29   36   74                                             
CONECT   39   38   75                                                       
CONECT   40   27   41   76                                                  
CONECT   41   40   43   42                                                  
CONECT   42   41   77                                                       
CONECT   43   41   25   44                                                  
CONECT   44   45   43   21   78                                             
CONECT   45   46   51   44                                                  
CONECT   46   45   47   79                                                  
CONECT   47   46   48   80                                                  
CONECT   48   47   50   49                                                  
CONECT   49   48   81                                                       
CONECT   50   48   51   82                                                  
CONECT   51   50   45   83                                                  
CONECT   52    5                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   26                                                            
CONECT   65   29                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   42                                                            
CONECT   78   44                                                            
CONECT   79   46                                                            
CONECT   80   47                                                            
CONECT   81   49                                                            
CONECT   82   50                                                            
CONECT   83   51                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  178    0
END

RDKit          3D

83 89  0  0  0  0  0  0  0  0999 V2000
    1.0857   -4.2697   -3.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -3.4338   -3.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -3.6646   -4.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -3.0185   -4.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -3.2172   -5.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174   -2.6502   -5.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3173   -2.8487   -6.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477   -1.9160   -4.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -1.7482   -3.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015   -1.0496   -1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046   -2.2697   -3.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045   -2.0212   -2.1822 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5492   -2.8877   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -4.2916   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -5.0538    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -4.4167    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676   -5.1210    2.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -3.0325    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -2.2723    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -2.0846   -2.9078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7721   -1.8384   -2.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4675   -1.7881   -2.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -1.8783   -4.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -1.6235   -2.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -1.0472   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -1.0118   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785   -0.4097    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -0.4430    1.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    0.4624    2.6065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9551   -0.0468    3.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    0.7666    4.9709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5015    0.2184    6.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565   -0.9210    6.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817    0.7948    5.1918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1450    1.5975    6.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4415    1.3810    3.9454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8721    1.3579    4.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432    0.5937    2.6980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5818    1.2735    1.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    0.1340    1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    0.0886    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    0.6024    1.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -0.4955   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -0.5672   -1.1675 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1345    0.7448   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    1.2686   -2.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    2.4698   -3.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    3.1665   -3.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    4.3394   -3.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    2.6878   -2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    1.4891   -1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -3.8065   -6.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -2.3770   -6.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343   -1.4806   -3.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -1.4635   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -0.9771   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -4.8272   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212   -6.1371    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278   -6.0693    2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -2.5452    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -1.1880    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -1.3387   -3.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335   -2.7162   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.4415   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    1.4491    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785    1.7776    4.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.9753    6.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -0.0736    5.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -1.4271    7.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874   -0.2119    5.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699    1.0441    7.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760    2.4396    3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0478    1.7257    4.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5044   -0.4018    2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5341    1.3824    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    0.5694    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    1.0326    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -0.7456   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    0.7703   -3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    2.8424   -4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    4.5363   -4.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    3.2473   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    1.1462   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
 11 12  1  0
 12 20  1  0
 20  2  1  0
  2  3  1  0
 14 15  2  0
  6  7  1  0
 34 31  1  0
  2  1  2  0
 15 16  1  0
 20 21  1  0
 12 13  1  0
 31 30  1  0
 16 18  2  0
 45 46  2  0
 30 29  1  0
 46 47  1  0
 18 19  1  0
 47 48  2  0
 19 13  2  0
 48 50  1  0
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 51 45  1  0
 48 49  1  0
 16 17  1  0
 45 44  1  0
 27 40  2  0
 34 35  1  0
  6  8  2  0
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 27 26  1  0
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  6  5  1  0
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 27 28  1  0
  9 11  2  0
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  4  5  2  0
 41 42  1  0
  4 11  1  0
 22 23  2  0
 32 33  1  0
 44 78  1  1
 29 38  1  0
  9 10  1  0
 38 36  1  0
 13 14  1  0
 20 62  1  6
 36 34  1  0
 12 56  1  1
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 31 32  1  0
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 14 57  1  0
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 17 59  1  0
  8 54  1  0
  5 52  1  0
  7 53  1  0
 46 79  1  0
 47 80  1  0
 50 82  1  0
 49 81  1  0
 40 76  1  0
 26 64  1  0
 42 77  1  0
 10 55  1  0
 51 83  1  0
M  END

View in JSmol

Synonyms

Value	Source
7-O-(b-D-Glucopyranosyl)diphysin	Generator
7-O-(Β-D-glucopyranosyl)diphysin	Generator

Chemical Formula

C₃₆H₃₂O₁₅

Average Mass

704.6370 Da

Monoisotopic Mass

704.17412 Da

IUPAC Name

(3R,4S)-5,7-dihydroxy-3-[(3R,4S)-5-hydroxy-4-(4-hydroxyphenyl)-2-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-2-one

Traditional Name

(3R,4S)-5,7-dihydroxy-3-[(3R,4S)-5-hydroxy-4-(4-hydroxyphenyl)-2-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-1-benzopyran-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydro-1-benzopyran-2-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])C2=C(O[H])C([H])=C(O[H])C([H])=C2OC(=O)[C@@]1([H])[C@]1([H])C(=O)OC2=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C([H])C(O[H])=C2[C@]1([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C36H32O15/c37-13-24-31(43)32(44)33(45)36(51-24)48-19-11-21(42)28-23(12-19)50-35(47)30(26(28)15-3-7-17(39)8-4-15)29-25(14-1-5-16(38)6-2-14)27-20(41)9-18(40)10-22(27)49-34(29)46/h1-12,24-26,29-33,36-45H,13H2/t24-,25+,26+,29-,30-,31-,32+,33-,36-/m1/s1

InChI Key

RRRUJGWNXQRPQM-KMGDLETRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Ormocarpum kirkii	JEOL database	Dhooghe, L.,et al, Phytochemistry 71, 785 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as neoflavonoid 7-o-glycosides. These are 7-O-glycosylated neoflavonoids. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Neoflavonoid 7-O-glycosides

Direct Parent

Neoflavonoid 7-O-glycosides

Alternative Parents

Substituents

Neoflavonoid-7-o-glycoside
Coumarin o-glycoside
Coumarin-7-o-glycoside
Neoflavan
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
Alkyl glycoside
Hexose monosaccharide
3,4-dihydrocoumarin
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Chromane
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Polyol
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.41	ALOGPS
logP	2.26	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	253.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	172.37 m³·mol⁻¹	ChemAxon
Polarizability	69.65 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

101509257

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dhooghe, L.,et al. (2010). Dhooghe, L.,et al, Phytochemistry 71, 785 (2010). Phytochem..

Showing NP-Card for 7-O-beta-D-glucopyranosyldiphysin (NP0039289)

MOL for NP0039289 (7-O-beta-D-glucopyranosyldiphysin)

3D MOL for NP0039289 (7-O-beta-D-glucopyranosyldiphysin)

3D SDF for NP0039289 (7-O-beta-D-glucopyranosyldiphysin)

3D-SDF for NP0039289 (7-O-beta-D-glucopyranosyldiphysin)

PDB for NP0039289 (7-O-beta-D-glucopyranosyldiphysin)

3D PDB for NP0039289 (7-O-beta-D-glucopyranosyldiphysin)

SMILES for NP0039289 (7-O-beta-D-glucopyranosyldiphysin)

INCHI for NP0039289 (7-O-beta-D-glucopyranosyldiphysin)

Structure for NP0039289 (7-O-beta-D-glucopyranosyldiphysin)

3D Structure for NP0039289 (7-O-beta-D-glucopyranosyldiphysin)