NP-MRD: Showing NP-Card for (7S*,8R*,7'S*,8'R*)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+ (NP0033735)

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Record Information

Version

2.0

Created at

2021-06-20 17:40:12 UTC

Updated at

2021-06-30 00:03:42 UTC

NP-MRD ID

NP0033735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7S*,8R*,7'S*,8'R*)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+

Provided By

JEOL Database JEOL Logo

Description

(2S)-2alpha,5beta-Bis(3,4,5-trimethoxyphenyl)-4alpha-[(beta-D-xylopyranosyloxy)methyl]tetrahydrofuran-3beta-methanol belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. (7S*,8R*,7'S*,8'R*)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+ is found in Neoalsomitra integrifoliola. (7S*,8R*,7'S*,8'R*)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+ was first documented in 2008 (Su, D., et al.). Based on a literature review very few articles have been published on (2S)-2alpha,5beta-Bis(3,4,5-trimethoxyphenyl)-4alpha-[(beta-D-xylopyranosyloxy)methyl]tetrahydrofuran-3beta-methanol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119403D          

 82 85  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
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    4.0608    3.1062    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    3.0819    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    1.0046    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    1.7262    2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    1.0978    4.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720   -1.0567    4.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -0.8635    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -1.4759    4.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    1.6352    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.2325    4.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    1.1291    3.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    1.7554    5.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    1.5253   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112    3.6809   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    3.9984   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    2.3667   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3106    1.6297   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3812    0.7213   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8928    2.2800   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
 40  3  2  0
 24 31  1  0
  3  4  1  0
  4  5  2  0
 31 29  1  0
  9 10  2  0
 29 27  1  0
 10 11  1  0
 27 26  1  0
 11 14  2  0
 21  8  1  0
 14 17  1  0
  8  7  1  0
 17 20  2  0
 20  9  1  0
  7  6  1  0
 11 12  1  0
 33 21  1  0
 12 13  1  0
 26 25  1  0
 14 15  1  0
  8  9  1  0
 15 16  1  0
 25 24  1  0
 17 18  1  0
 33 34  1  0
 18 19  1  0
 27 28  1  0
  3  2  1  0
  6  5  1  0
  2  1  1  0
 29 30  1  0
 40 41  1  0
  5 36  1  0
 37 38  1  0
 31 32  1  0
 41 42  1  0
 36 37  2  0
 38 39  1  0
  6 33  1  0
 34 35  1  0
 37 40  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  0
 24 63  1  1
 27 66  1  6
 28 67  1  0
 29 68  1  1
 30 69  1  0
 31 70  1  6
 32 71  1  0
 26 64  1  0
 26 65  1  0
  6 47  1  1
 33 72  1  6
 21 60  1  1
  8 48  1  6
 34 73  1  0
 34 74  1  0
 36 76  1  0
  4 46  1  0
 10 49  1  0
 20 59  1  0
 13 50  1  0
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 13 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 42 80  1  0
 42 81  1  0
 42 82  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
 35 75  1  0
 22 61  1  0
 22 62  1  0
M  END


  Mrv1652306202119403D          

 82 85  0  0  0  0            999 V2000
   -8.1073   -0.2235    2.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8800    0.6572    1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866    0.8327    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759    0.1761    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.4266    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   -0.2716    1.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1093   -0.7383    0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -0.4518    0.9914 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1245   -1.6460    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897   -2.9545    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -4.0469    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -5.3539    0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -5.6177    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -3.8177    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -4.8840   -0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535   -5.4068   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5192   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -2.4112   -0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -1.1166   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -1.4436    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -0.0583    2.4758 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3889    0.8168    2.8897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5757    0.0268    2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    0.8025    3.0457 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9942    1.6499    1.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773    2.4361    2.0826 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4195    1.5581    2.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5750    2.3612    2.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    0.5714    3.3771 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3455   -0.3335    3.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212   -0.1952    3.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7303   -1.0371    4.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.6262    2.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7458    0.7386    3.9532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9676    1.6362    4.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    1.3500   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112    2.0180   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405    2.9373   -1.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537    3.2473   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935    1.7419   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4788    2.4282   -0.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302    1.7148   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1807   -0.2237    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5902    0.1210    3.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8188   -1.2486    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919   -0.5399    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -1.1704    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    0.4030    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -3.0900    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -5.3030    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616   -5.1485    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421   -6.6997    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -6.2512   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -5.7774   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -4.6617   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -0.6905   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -0.4512   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392   -1.2178   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -0.4238   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -0.9653    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    1.6826    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    1.1778    3.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    1.4004    3.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    3.1062    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    3.0819    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    1.0046    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    1.7262    2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    1.0978    4.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720   -1.0567    4.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -0.8635    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -1.4759    4.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    1.6352    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.2325    4.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    1.1291    3.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    1.7554    5.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    1.5253   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112    3.6809   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    3.9984   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    2.3667   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3106    1.6297   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3812    0.7213   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8928    2.2800   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
 40  3  2  0  0  0  0
 24 31  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 31 29  1  0  0  0  0
  9 10  2  0  0  0  0
 29 27  1  0  0  0  0
 10 11  1  0  0  0  0
 27 26  1  0  0  0  0
 11 14  2  0  0  0  0
 21  8  1  0  0  0  0
 14 17  1  0  0  0  0
  8  7  1  0  0  0  0
 17 20  2  0  0  0  0
 20  9  1  0  0  0  0
  7  6  1  0  0  0  0
 11 12  1  0  0  0  0
 33 21  1  0  0  0  0
 12 13  1  0  0  0  0
 26 25  1  0  0  0  0
 14 15  1  0  0  0  0
  8  9  1  0  0  0  0
 15 16  1  0  0  0  0
 25 24  1  0  0  0  0
 17 18  1  0  0  0  0
 33 34  1  0  0  0  0
 18 19  1  0  0  0  0
 27 28  1  0  0  0  0
  3  2  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
 29 30  1  0  0  0  0
 40 41  1  0  0  0  0
  5 36  1  0  0  0  0
 37 38  1  0  0  0  0
 31 32  1  0  0  0  0
 41 42  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
  6 33  1  0  0  0  0
 34 35  1  0  0  0  0
 37 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 63  1  1  0  0  0
 27 66  1  6  0  0  0
 28 67  1  0  0  0  0
 29 68  1  1  0  0  0
 30 69  1  0  0  0  0
 31 70  1  6  0  0  0
 32 71  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
  6 47  1  1  0  0  0
 33 72  1  6  0  0  0
 21 60  1  1  0  0  0
  8 48  1  6  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 36 76  1  0  0  0  0
  4 46  1  0  0  0  0
 10 49  1  0  0  0  0
 20 59  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 42 80  1  0  0  0  0
 42 81  1  0  0  0  0
 42 82  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 35 75  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])[C@]([H])(O[C@]([H])(C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])[C@@]1([H])C([H])([H])O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O13/c1-34-19-7-14(8-20(35-2)27(19)38-5)25-16(11-30)17(12-40-29-24(33)23(32)18(31)13-41-29)26(42-25)15-9-21(36-3)28(39-6)22(10-15)37-4/h7-10,16-18,23-26,29-33H,11-13H2,1-6H3/t16-,17-,18+,23-,24+,25+,26+,29+/m0/s1

> <INCHI_KEY>
YUEBZVNBOYFLTR-OCGIWTKSSA-N

> <FORMULA>
C29H40O13

> <MOLECULAR_WEIGHT>
596.626

> <EXACT_MASS>
596.246891348

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.51061273081679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{[(2S,3R,4R,5S)-4-(hydroxymethyl)-2,5-bis(3,4,5-trimethoxyphenyl)oxolan-3-yl]methoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
-0.047999147999999436

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.398925817975922

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246387670849312

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6413968421720613

> <JCHEM_POLAR_SURFACE_AREA>
163.99

> <JCHEM_REFRACTIVITY>
146.9521

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-{[(2S,3R,4R,5S)-4-(hydroxymethyl)-2,5-bis(3,4,5-trimethoxyphenyl)oxolan-3-yl]methoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
   -8.1073   -0.2235    2.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8800    0.6572    1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866    0.8327    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759    0.1761    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.4266    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   -0.2716    1.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1093   -0.7383    0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -0.4518    0.9914 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1245   -1.6460    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897   -2.9545    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -4.0469    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -5.3539    0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -5.6177    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -3.8177    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -4.8840   -0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3935    1.7419   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4788    2.4282   -0.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302    1.7148   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1807   -0.2237    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5902    0.1210    3.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8188   -1.2486    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919   -0.5399    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -1.1704    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    0.4030    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8527   -5.3030    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1421   -6.6997    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -6.2512   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -5.7774   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -4.6617   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -0.6905   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -0.4512   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392   -1.2178   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -0.4238   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -0.9653    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2710    1.1778    3.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2787    3.0819    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    1.0046    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    1.7262    2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    1.0978    4.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720   -1.0567    4.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -0.8635    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -1.4759    4.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    1.6352    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.2325    4.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    1.1291    3.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    1.7554    5.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    1.5253   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112    3.6809   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    3.9984   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    2.3667   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3106    1.6297   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3812    0.7213   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8928    2.2800   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
 40  3  2  0
 24 31  1  0
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 22 62  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  C   UNK     0      -8.107  -0.224   2.490  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.880   0.657   1.399  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.587   0.833   0.980  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.476   0.176   1.516  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.183   0.427   1.022  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.992  -0.272   1.639  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.109  -0.738   0.605  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.748  -0.452   0.991  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.125  -1.646   0.673  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.290  -2.954   0.976  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.542  -4.047   0.719  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.226  -5.354   0.988  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.054  -5.618   1.544  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.803  -3.818   0.141  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.652  -4.884  -0.067  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.454  -5.407  -1.379  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.243  -2.519  -0.164  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.501  -2.411  -0.699  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.939  -1.117  -1.086  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.393  -1.444   0.099  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.793  -0.058   2.476  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.389   0.817   2.890  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.576   0.027   2.841  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.759   0.803   3.046  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.994   1.650   1.920  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.177   2.436   2.083  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.420   1.558   2.224  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.575   2.361   2.464  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.231   0.571   3.377  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.346  -0.334   3.406  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.921  -0.195   3.215  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.730  -1.037   4.362  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.156   0.626   2.553  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.746   0.739   3.953  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.968   1.636   4.731  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.016   1.350  -0.025  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.111   2.018  -0.577  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.040   2.937  -1.591  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.754   3.247  -2.107  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.394   1.742  -0.074  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.479   2.428  -0.576  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.030   1.715  -1.681  0.00  0.00           C+0
HETATM   43  H   UNK     0      -9.181  -0.224   2.702  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.590   0.121   3.391  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.819  -1.249   2.235  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.592  -0.540   2.323  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.324  -1.170   2.175  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.444   0.403   0.374  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.272  -3.090   1.415  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.853  -5.303   0.864  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.162  -5.149   2.527  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.142  -6.700   1.681  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.137  -6.251  -1.509  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.431  -5.777  -1.513  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.689  -4.662  -2.147  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.286  -0.691  -1.855  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.018  -0.451  -0.221  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.939  -1.218  -1.519  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.704  -0.424  -0.108  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.801  -0.965   3.097  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.475   1.683   2.223  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.271   1.178   3.914  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.633   1.400   3.958  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.061   3.106   2.944  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.279   3.082   1.204  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.594   1.005   1.294  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.282   1.726   2.700  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.253   1.098   4.340  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.072  -1.057   4.007  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.986  -0.864   2.347  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.869  -1.476   4.211  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.057   1.635   2.128  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.764  -0.233   4.459  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.768   1.129   3.913  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.426   1.755   5.581  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.010   1.525  -0.396  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.111   3.681  -1.334  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.881   3.998  -2.893  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.288   2.367  -2.562  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.311   1.630  -2.503  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.381   0.721  -1.381  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.893   2.280  -2.047  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3   40    4    2                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6   36                                                  
CONECT    6    7    5   33   47                                             
CONECT    7    8    6                                                       
CONECT    8   21    7    9   48                                             
CONECT    9   10   20    8                                                  
CONECT   10    9   11   49                                                  
CONECT   11   10   14   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   50   51   52                                             
CONECT   14   11   17   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   53   54   55                                             
CONECT   17   14   20   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   56   57   58                                             
CONECT   20   17    9   59                                                  
CONECT   21    8   33   22   60                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   24                                                       
CONECT   24   31   25   23   63                                             
CONECT   25   26   24                                                       
CONECT   26   27   25   64   65                                             
CONECT   27   29   26   28   66                                             
CONECT   28   27   67                                                       
CONECT   29   31   27   30   68                                             
CONECT   30   29   69                                                       
CONECT   31   24   29   32   70                                             
CONECT   32   31   71                                                       
CONECT   33   21   34    6   72                                             
CONECT   34   33   35   73   74                                             
CONECT   35   34   75                                                       
CONECT   36    5   37   76                                                  
CONECT   37   38   36   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   77   78   79                                             
CONECT   40    3   41   37                                                  
CONECT   41   40   42                                                       
CONECT   42   41   80   81   82                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49   10                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   42                                                            
CONECT   81   42                                                            
CONECT   82   42                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
   -8.1073   -0.2235    2.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8800    0.6572    1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866    0.8327    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759    0.1761    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.4266    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   -0.2716    1.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1093   -0.7383    0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -0.4518    0.9914 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1245   -1.6460    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897   -2.9545    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -4.0469    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -5.3539    0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -5.6177    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -3.8177    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -4.8840   -0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535   -5.4068   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5192   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -2.4112   -0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -1.1166   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -1.4436    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -0.0583    2.4758 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3889    0.8168    2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0268    2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    0.8025    3.0457 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9942    1.6499    1.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773    2.4361    2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195    1.5581    2.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5750    2.3612    2.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    0.5714    3.3771 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3455   -0.3335    3.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212   -0.1952    3.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7303   -1.0371    4.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.6262    2.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7458    0.7386    3.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    1.6362    4.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    1.3500   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112    2.0180   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405    2.9373   -1.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537    3.2473   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935    1.7419   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4788    2.4282   -0.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302    1.7148   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1807   -0.2237    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8188   -1.2486    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919   -0.5399    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -1.1704    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    0.4030    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -3.0900    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -5.3030    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616   -5.1485    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421   -6.6997    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -6.2512   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -5.7774   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -4.6617   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -0.6905   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -0.4512   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392   -1.2178   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -0.4238   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -0.9653    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    1.6826    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    1.1778    3.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    1.4004    3.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    3.1062    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    3.0819    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    1.0046    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    1.7262    2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    1.0978    4.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720   -1.0567    4.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -0.8635    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -1.4759    4.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    1.6352    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.2325    4.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    1.1291    3.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    1.7554    5.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    1.5253   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112    3.6809   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    3.9984   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    2.3667   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3106    1.6297   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3812    0.7213   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8928    2.2800   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 61  1  0
 22 62  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2S)-2a,5b-Bis(3,4,5-trimethoxyphenyl)-4a-[(b-D-xylopyranosyloxy)methyl]tetrahydrofuran-3b-methanol	Generator
(2S)-2Α,5β-bis(3,4,5-trimethoxyphenyl)-4α-[(β-D-xylopyranosyloxy)methyl]tetrahydrofuran-3β-methanol	Generator

Chemical Formula

C₂₉H₄₀O₁₃

Average Mass

596.6260 Da

Monoisotopic Mass

596.24689 Da

IUPAC Name

(2R,3R,4S,5R)-2-{[(2S,3R,4R,5S)-4-(hydroxymethyl)-2,5-bis(3,4,5-trimethoxyphenyl)oxolan-3-yl]methoxy}oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5R)-2-{[(2S,3R,4R,5S)-4-(hydroxymethyl)-2,5-bis(3,4,5-trimethoxyphenyl)oxolan-3-yl]methoxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])[C@]([H])(O[C@]([H])(C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])[C@@]1([H])C([H])([H])O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C29H40O13/c1-34-19-7-14(8-20(35-2)27(19)38-5)25-16(11-30)17(12-40-29-24(33)23(32)18(31)13-41-29)26(42-25)15-9-21(36-3)28(39-6)22(10-15)37-4/h7-10,16-18,23-26,29-33H,11-13H2,1-6H3/t16-,17-,18+,23-,24+,25+,26+,29+/m0/s1

InChI Key

YUEBZVNBOYFLTR-OCGIWTKSSA-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
Neoalsomitra integrifoliola	JEOL database	Su, D., et al, J. Nat. Prod. 71, 784 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
7,7p-epoxylignan
Tetrahydrofuran lignan
Dibenzylbutane lignan skeleton
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Oxolane
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Acetal
Polyol
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.47	ALOGPS
logP	-0.048	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	163.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	146.95 m³·mol⁻¹	ChemAxon
Polarizability	62.51 Å³	ChemAxon
Number of Rings	4	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

101865513

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Su, D., et al. (2008). Su, D., et al, J. Nat. Prod. 71, 784 (2008) . J. Nat. Prod..

Showing NP-Card for (7S*,8R*,7'S*,8'R*)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+ (NP0033735)

MOL for NP0033735 ((7S*,8R*,7'S*,8'R*)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

3D MOL for NP0033735 ((7S*,8R*,7'S*,8'R*)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

3D SDF for NP0033735 ((7S*,8R*,7'S*,8'R*)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

3D-SDF for NP0033735 ((7S*,8R*,7'S*,8'R*)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

PDB for NP0033735 ((7S*,8R*,7'S*,8'R*)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

3D PDB for NP0033735 ((7S*,8R*,7'S*,8'R*)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

SMILES for NP0033735 ((7S*,8R*,7'S*,8'R*)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

INCHI for NP0033735 ((7S*,8R*,7'S*,8'R*)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

Structure for NP0033735 ((7S*,8R*,7'S*,8'R*)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

3D Structure for NP0033735 ((7S*,8R*,7'S*,8'R*)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

Showing NP-Card for (7S,8R,7'S,8'R)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+ (NP0033735)

MOL for NP0033735 ((7S,8R,7'S,8'R)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

3D MOL for NP0033735 ((7S,8R,7'S,8'R)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

3D SDF for NP0033735 ((7S,8R,7'S,8'R)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

3D-SDF for NP0033735 ((7S,8R,7'S,8'R)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

PDB for NP0033735 ((7S,8R,7'S,8'R)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

3D PDB for NP0033735 ((7S,8R,7'S,8'R)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

SMILES for NP0033735 ((7S,8R,7'S,8'R)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

INCHI for NP0033735 ((7S,8R,7'S,8'R)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

Structure for NP0033735 ((7S,8R,7'S,8'R)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)

3D Structure for NP0033735 ((7S,8R,7'S,8'R)-4,4'-dimethoxyhuazhongilexin 9-O-beta-D-xylopyranosid+)