NP-MRD: Showing NP-Card for 4',5-dihydroxy-3',7-dimethoxyisoflavone 4'-O-beta-D-apiofuranosyl-(1-6)-b+ (NP0032161)

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Record Information

Version

2.0

Created at

2021-06-19 23:02:29 UTC

Updated at

2021-06-30 00:01:10 UTC

NP-MRD ID

NP0032161

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4',5-dihydroxy-3',7-dimethoxyisoflavone 4'-O-beta-D-apiofuranosyl-(1-6)-b+

Provided By

JEOL Database JEOL Logo

Description

4',5-dihydroxy-3',7-dimethoxyisoflavone 4'-O-beta-D-apiofuranosyl-(1-6)-b+ is found in Glycosmis pentaphylla. 4',5-dihydroxy-3',7-dimethoxyisoflavone 4'-O-beta-D-apiofuranosyl-(1-6)-b+ was first documented in 2006 (Wang, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101023D          

 75 79  0  0  0  0            999 V2000
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   -4.2413   -7.2281    1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -5.9736    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -4.7807    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -3.5633    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -2.4433    1.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -3.5255   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -2.2603   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -1.1906   -0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -2.3491   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
   -5.1848   -7.3244    2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -7.2281    1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3978   -1.7383   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42 41  1  0
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 18 19  1  0
  2  1  1  0
 16 15  1  0
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  6 48  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END


  Mrv1652306202101023D          

 75 79  0  0  0  0            999 V2000
   -5.1848   -7.3244    2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -7.2281    1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -5.9736    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -4.7807    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -3.5633    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -2.4433    1.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -3.5255   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -2.2603   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -1.1906   -0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -2.3491   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -1.1551   -2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -0.1916   -2.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    0.9154   -3.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    1.0950   -3.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    2.1946   -4.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    3.0160   -3.6469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4439    3.3883   -2.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    4.1412   -1.6375 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9709    4.3737   -0.1943 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7406    3.1158    0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    2.8045    0.5252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3150    3.6459    1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    2.8098    2.3083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1777    1.4173    1.6755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2136    1.3818    0.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    0.3255    2.7055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8106    0.4515    3.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885    1.3563    1.0185 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2116    1.0176    1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    5.4797   -2.3550 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7584    6.1980   -1.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    5.2534   -3.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3675    4.7211   -3.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    4.2887   -4.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5530    3.9751   -5.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    0.1486   -3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    0.2814   -3.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    0.1113   -1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -0.9785   -2.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -3.5735   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -4.7644   -1.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8730   -5.9348   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188   -8.3836    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169   -6.8086    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7517    4.8887    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6994    2.8029    3.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3779   -0.6684    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448    0.7627    2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    0.6494    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    1.6696    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    6.0948   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780    5.8652   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    6.2090   -4.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    4.4736   -4.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    4.7798   -4.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5224   -0.9505   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    0.5927   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    0.5890   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -1.7383   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -3.7648   -3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -6.8624   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
 30 32  1  0  0  0  0
  5  4  1  0  0  0  0
 19 20  1  0  0  0  0
  4  3  2  0  0  0  0
 32 34  1  0  0  0  0
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 43 42  2  0  0  0  0
 42  7  1  0  0  0  0
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 16 17  1  0  0  0  0
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 22 21  1  0  0  0  0
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 40 74  1  0  0  0  0
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 13 50  1  0  0  0  0
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  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032161

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C(=C([H])OC2=C([H])C(OC([H])([H])[H])=C1[H])C1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-37-13-6-15(30)20-18(7-13)39-8-14(21(20)31)12-3-4-16(17(5-12)38-2)42-26-24(34)23(33)22(32)19(43-26)9-40-27-25(35)28(36,10-29)11-41-27/h3-8,19,22-27,29-30,32-36H,9-11H2,1-2H3/t19-,22-,23-,24-,25-,26-,27-,28-/m1/s1

> <INCHI_KEY>
XJIVHUCLIXWULJ-NZQUDBFHSA-N

> <FORMULA>
C28H32O15

> <MOLECULAR_WEIGHT>
608.549

> <EXACT_MASS>
608.17412033

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.50799899701103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-{[(2S,3R,4R,5S,6R)-6-({[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.4794719733333346

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.701714513971991

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.333151787828131

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
141.443

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-{[(2S,3R,4R,5S,6R)-6-({[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
   -5.1848   -7.3244    2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -7.2281    1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2217   -4.7807    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -3.5633    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -2.4433    1.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -3.5255   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -2.2603   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -1.1906   -0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -2.3491   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -1.1551   -2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -0.1916   -2.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8845    3.0160   -3.6469 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7584    6.1980   -1.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    5.2534   -3.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3220    0.1486   -3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7540   -0.9785   -2.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -3.5735   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -4.7644   -1.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8730   -5.9348   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188   -8.3836    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169   -6.8086    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644   -6.9458    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475   -4.7607    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -1.6629    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -0.3001   -2.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    1.6467   -4.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    2.4962   -3.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    3.5413   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    5.0014   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    4.8887    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502    2.9332   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2275    0.4737    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    0.3724    3.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -0.6684    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448    0.7627    2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    0.6494    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    1.6696    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    6.0948   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780    5.8652   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    6.2090   -4.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    4.4736   -4.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    4.7798   -4.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    3.2609   -6.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -0.9505   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    0.5927   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    0.5890   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -1.7383   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -3.7648   -3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -6.8624   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0
 30 32  1  0
  5  4  1  0
 19 20  1  0
  4  3  2  0
 32 34  1  0
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 43 42  2  0
 42  7  1  0
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  1 46  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      -5.185  -7.324   2.148  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.241  -7.228   1.087  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.810  -5.974   0.756  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.222  -4.781   1.351  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.696  -3.563   0.913  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.156  -2.443   1.550  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.758  -3.526  -0.122  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.181  -2.260  -0.610  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.477  -1.191  -0.080  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.229  -2.349  -1.747  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.637  -1.155  -2.367  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.457  -0.192  -2.963  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.893   0.915  -3.601  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.493   1.095  -3.624  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.917   2.195  -4.324  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.885   3.016  -3.647  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.444   3.388  -2.339  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.445   4.141  -1.638  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.971   4.374  -0.194  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.741   3.116   0.459  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.345   2.805   0.525  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.315   3.646   1.482  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.149   2.810   2.308  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.178   1.417   1.676  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.214   1.382   0.670  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.468   0.326   2.705  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.811   0.452   3.183  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.189   1.356   1.018  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.212   1.018   1.968  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.690   5.480  -2.355  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.758   6.198  -1.734  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.028   5.253  -3.833  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.367   4.721  -3.915  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.050   4.289  -4.505  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.553   3.975  -5.815  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.322   0.149  -3.008  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.682   0.281  -3.103  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.357   0.111  -1.855  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.754  -0.979  -2.397  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.944  -3.574  -2.214  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.440  -4.764  -1.743  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.351  -4.716  -0.718  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.873  -5.935  -0.281  0.00  0.00           C+0
HETATM   44  H   UNK     0      -5.419  -8.384   2.292  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.117  -6.809   1.895  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.764  -6.946   3.086  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.947  -4.761   2.158  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.679  -1.663   1.198  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.540  -0.300  -2.957  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.540   1.647  -4.080  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.847   2.496  -3.614  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.364   3.541  -1.590  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.072   5.001  -0.171  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.752   4.889   0.375  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.150   2.933  -0.444  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.140   3.270   2.367  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.699   2.803   3.307  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.228   0.474   0.291  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.795   0.372   3.567  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.378  -0.668   2.257  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.345   0.763   2.426  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.256   0.649   0.188  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.928   1.670   1.806  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.784   6.095  -2.296  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.578   5.865  -2.158  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.062   6.209  -4.369  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.476   4.474  -4.859  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.077   4.780  -4.630  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.979   3.261  -6.157  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.522  -0.951  -1.649  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.336   0.593  -1.939  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.818   0.589  -1.029  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.398  -1.738  -1.962  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.277  -3.765  -3.047  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.551  -6.862  -0.749  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    4   43    2                                                  
CONECT    4    5    3   47                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   48                                                       
CONECT    7    5   42    8                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   40   11                                                  
CONECT   11   10   12   39                                                  
CONECT   12   11   13   49                                                  
CONECT   13   12   14   50                                                  
CONECT   14   13   36   15                                                  
CONECT   15   14   16                                                       
CONECT   16   34   17   15   51                                             
CONECT   17   16   18                                                       
CONECT   18   17   30   19   52                                             
CONECT   19   20   18   53   54                                             
CONECT   20   19   21                                                       
CONECT   21   22   28   20   55                                             
CONECT   22   23   21                                                       
CONECT   23   24   22   56   57                                             
CONECT   24   28   23   25   26                                             
CONECT   25   24   58                                                       
CONECT   26   24   27   59   60                                             
CONECT   27   26   61                                                       
CONECT   28   24   21   29   62                                             
CONECT   29   28   63                                                       
CONECT   30   32   31   18   64                                             
CONECT   31   30   65                                                       
CONECT   32   30   34   33   66                                             
CONECT   33   32   67                                                       
CONECT   34   32   16   35   68                                             
CONECT   35   34   69                                                       
CONECT   36   14   39   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   70   71   72                                             
CONECT   39   36   11   73                                                  
CONECT   40   10   41   74                                                  
CONECT   41   42   40                                                       
CONECT   42   43    7   41                                                  
CONECT   43    3   42   75                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    6                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   16                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   21                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   35                                                            
CONECT   70   38                                                            
CONECT   71   38                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   43                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
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   -4.2413   -7.2281    1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -5.9736    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -4.7807    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -3.5633    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -2.4433    1.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -3.5255   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -2.2603   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -1.1906   -0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -2.3491   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -1.1551   -2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -0.1916   -2.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    0.9154   -3.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    1.0950   -3.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    2.1946   -4.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    3.0160   -3.6469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4439    3.3883   -2.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    4.1412   -1.6375 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9709    4.3737   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    3.1158    0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    2.8045    0.5252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3150    3.6459    1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    2.8098    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    1.4173    1.6755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2136    1.3818    0.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    0.3255    2.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    0.4515    3.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885    1.3563    1.0185 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2116    1.0176    1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    5.4797   -2.3550 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7584    6.1980   -1.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    5.2534   -3.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3675    4.7211   -3.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    4.2887   -4.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5530    3.9751   -5.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    0.1486   -3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    0.2814   -3.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    0.1113   -1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -0.9785   -2.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -3.5735   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -4.7644   -1.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -4.7162   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -5.9348   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188   -8.3836    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169   -6.8086    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6792   -1.6629    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -0.3001   -2.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    1.6467   -4.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    2.4962   -3.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    3.5413   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    5.0014   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    4.8887    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3779   -0.6684    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448    0.7627    2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    0.6494    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    1.6696    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    6.0948   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780    5.8652   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    6.2090   -4.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    4.4736   -4.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    4.7798   -4.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5224   -0.9505   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8181    0.5890   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -1.7383   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -3.7648   -3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -6.8624   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0
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  1 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₅

Average Mass

608.5490 Da

Monoisotopic Mass

608.17412 Da

IUPAC Name

3-(4-{[(2S,3R,4R,5S,6R)-6-({[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one

Traditional Name

3-(4-{[(2S,3R,4R,5S,6R)-6-({[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=O)C(=C([H])OC2=C([H])C(OC([H])([H])[H])=C1[H])C1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C28H32O15/c1-37-13-6-15(30)20-18(7-13)39-8-14(21(20)31)12-3-4-16(17(5-12)38-2)42-26-24(34)23(33)22(32)19(43-26)9-40-27-25(35)28(36,10-29)11-41-27/h3-8,19,22-27,29-30,32-36H,9-11H2,1-2H3/t19-,22-,23-,24-,25-,26-,27-,28-/m1/s1

InChI Key

XJIVHUCLIXWULJ-NZQUDBFHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Glycosmis pentaphylla	JEOL database	Wang, J., et al, J. Nat. Prod. 69, 778 (2006)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.24	ALOGPS
logP	-0.48	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.33	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	141.44 m³·mol⁻¹	ChemAxon
Polarizability	59.51 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Wang, J., et al. (2006). Wang, J., et al, J. Nat. Prod. 69, 778 (2006) . J. Nat. Prod..

Showing NP-Card for 4',5-dihydroxy-3',7-dimethoxyisoflavone 4'-O-beta-D-apiofuranosyl-(1-6)-b+ (NP0032161)

MOL for NP0032161 (4',5-dihydroxy-3',7-dimethoxyisoflavone 4'-O-beta-D-apiofuranosyl-(1-6)-b+)

3D MOL for NP0032161 (4',5-dihydroxy-3',7-dimethoxyisoflavone 4'-O-beta-D-apiofuranosyl-(1-6)-b+)

3D SDF for NP0032161 (4',5-dihydroxy-3',7-dimethoxyisoflavone 4'-O-beta-D-apiofuranosyl-(1-6)-b+)

3D-SDF for NP0032161 (4',5-dihydroxy-3',7-dimethoxyisoflavone 4'-O-beta-D-apiofuranosyl-(1-6)-b+)

PDB for NP0032161 (4',5-dihydroxy-3',7-dimethoxyisoflavone 4'-O-beta-D-apiofuranosyl-(1-6)-b+)

3D PDB for NP0032161 (4',5-dihydroxy-3',7-dimethoxyisoflavone 4'-O-beta-D-apiofuranosyl-(1-6)-b+)

SMILES for NP0032161 (4',5-dihydroxy-3',7-dimethoxyisoflavone 4'-O-beta-D-apiofuranosyl-(1-6)-b+)

INCHI for NP0032161 (4',5-dihydroxy-3',7-dimethoxyisoflavone 4'-O-beta-D-apiofuranosyl-(1-6)-b+)

Structure for NP0032161 (4',5-dihydroxy-3',7-dimethoxyisoflavone 4'-O-beta-D-apiofuranosyl-(1-6)-b+)

3D Structure for NP0032161 (4',5-dihydroxy-3',7-dimethoxyisoflavone 4'-O-beta-D-apiofuranosyl-(1-6)-b+)