NP-MRD: Showing NP-Card for Daidzein G1 (NP0004967)

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Record Information

Version

1.0

Created at

2020-12-09 02:21:04 UTC

Updated at

2021-07-15 16:50:40 UTC

NP-MRD ID

NP0004967

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daidzein G1

Provided By

NPAtlas

Description

7-{[(3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3-(4-{[(3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Daidzein G1 is found in Streptomyces sp. and Streptomyces sp. GT 51173. It was first documented in 2003 (PMID: 14577698). Based on a literature review very few articles have been published on 7-{[(3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3-(4-{[(3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one (PMID: 33603542) (PMID: 32277673) (PMID: 29346578) (PMID: 29204990) (PMID: 29095048) (PMID: 28849226).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118153D          

 75 79  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -8.6378   -2.9832    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5432   -1.7227    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3808    2.8565    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6418    0.9642    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0766    0.3566    3.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  2  0
  4 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  3  1  0
 34  6  1  0
 31 10  1  0
 30 13  1  0
 25 17  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  1
  4 46  1  1
  7 47  1  0
  8 48  1  0
 11 49  1  0
 14 50  1  0
 17 51  1  1
 19 52  1  1
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  6
 22 57  1  0
 23 58  1  1
 24 59  1  0
 25 60  1  6
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 33 66  1  0
 34 67  1  0
 36 68  1  6
 37 69  1  0
 37 70  1  0
 37 71  1  0
 38 72  1  6
 39 73  1  0
 40 74  1  1
 41 75  1  0
M  END


  Mrv1652306242118153D          

 75 79  0  0  0  0            999 V2000
   -8.6378   -2.9832    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5432   -1.7227    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6223   -0.8994    1.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7031   -0.2344    0.1475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6413   -1.0439   -0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -0.7823   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    0.3937    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    0.6468    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -0.3449   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -0.1824   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -1.1330    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -0.9661    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    0.1384   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    0.2642   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    1.3995   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    1.5878   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156    0.6974   -0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7287    1.3910    0.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    0.4294    1.5472 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6510   -0.5765    2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012   -0.3022    0.5567 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6645   -0.3985    1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3853    0.5473   -0.7107 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3508    0.1597   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807    0.4910   -1.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8181   -0.7916   -1.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5327   -0.6985   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    2.3966   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    2.2827   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    1.1357   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    0.9746   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    1.9113   -1.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -1.5461   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -1.7815   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046   -0.0024   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6455    0.6922   -0.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7572   -0.0349   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0863    1.0080    0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0035    2.3938    0.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4205    0.2996    1.7213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2816   -0.0851    2.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4307   -3.5161    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7400   -3.5956    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0774   -2.9565    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640   -1.3349    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3597    0.7470    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942    1.2044    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    1.5890    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -2.0512    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -0.5514    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318   -0.2636    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1456    0.9541    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1876   -0.8832    3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794   -1.4808    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336   -0.1890    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9499   -1.2755    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6873   -0.0686    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5793    1.5988   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959    0.9037   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    1.2390   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158   -1.7201   -3.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3767   -0.1886   -3.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983   -0.1486   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    3.3057   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    3.0578   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -2.3229   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -2.7253   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5267    1.6738   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5770   -0.2662   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4063   -1.0057   -1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1972    0.5705   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1937    0.7917    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3808    2.8565    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6418    0.9642    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0766    0.3566    3.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40  3  1  0  0  0  0
 34  6  1  0  0  0  0
 31 10  1  0  0  0  0
 30 13  1  0  0  0  0
 25 17  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  1  0  0  0
  4 46  1  1  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
 11 49  1  0  0  0  0
 14 50  1  0  0  0  0
 17 51  1  1  0  0  0
 19 52  1  1  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  6  0  0  0
 22 57  1  0  0  0  0
 23 58  1  1  0  0  0
 24 59  1  0  0  0  0
 25 60  1  6  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 36 68  1  6  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  6  0  0  0
 39 73  1  0  0  0  0
 40 74  1  1  0  0  0
 41 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004967

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(OC2=C([H])C([H])=C(C([H])=C2[H])C2=C([H])OC3=C([H])C(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])OC([H])([H])[H])=C([H])C([H])=C3C2=O)O[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O12/c1-13-21(30)24(33)26(35-3)28(38-13)40-16-7-5-15(6-8-16)19-12-37-20-11-17(9-10-18(20)23(19)32)41-29-27(36-4)25(34)22(31)14(2)39-29/h5-14,21-22,24-31,33-34H,1-4H3/t13-,14-,21-,22-,24+,25+,26+,27+,28+,29-/m0/s1

> <INCHI_KEY>
MLNDIIXIWPAJGL-UNMHXAABSA-N

> <FORMULA>
C29H34O12

> <MOLECULAR_WEIGHT>
574.579

> <EXACT_MASS>
574.205026535

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
60.461877236452644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3-(4-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.5743744653333331

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.02426166960846

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.452723818306143

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612410878869639

> <JCHEM_POLAR_SURFACE_AREA>
162.60000000000002

> <JCHEM_REFRACTIVITY>
140.40580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3-(4-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
   -8.6378   -2.9832    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5432   -1.7227    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6223   -0.8994    1.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7031   -0.2344    0.1475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6413   -1.0439   -0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -0.7823   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    0.3937    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    0.6468    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -0.3449   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -0.1824   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -1.1330    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -0.9661    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    0.1384   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    0.2642   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    1.3995   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    1.5878   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156    0.6974   -0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7287    1.3910    0.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    0.4294    1.5472 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6510   -0.5765    2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012   -0.3022    0.5567 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6645   -0.3985    1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3853    0.5473   -0.7107 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3508    0.1597   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807    0.4910   -1.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8181   -0.7916   -1.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5327   -0.6985   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    2.3966   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    2.2827   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    1.1357   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    0.9746   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    1.9113   -1.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -1.5461   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -1.7815   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046   -0.0024   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6455    0.6922   -0.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7572   -0.0349   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0863    1.0080    0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0035    2.3938    0.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4205    0.2996    1.7213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2816   -0.0851    2.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4307   -3.5161    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7400   -3.5956    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0774   -2.9565    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640   -1.3349    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3597    0.7470    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942    1.2044    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    1.5890    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -2.0512    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -0.5514    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318   -0.2636    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1456    0.9541    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1876   -0.8832    3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794   -1.4808    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336   -0.1890    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9499   -1.2755    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6873   -0.0686    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5793    1.5988   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959    0.9037   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    1.2390   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158   -1.7201   -3.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3767   -0.1886   -3.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983   -0.1486   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    3.3057   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    3.0578   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -2.3229   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -2.7253   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5267    1.6738   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5770   -0.2662   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4063   -1.0057   -1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1972    0.5705   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1937    0.7917    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3808    2.8565    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6418    0.9642    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0766    0.3566    3.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  2  0
  4 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  3  1  0
 34  6  1  0
 31 10  1  0
 30 13  1  0
 25 17  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  1
  4 46  1  1
  7 47  1  0
  8 48  1  0
 11 49  1  0
 14 50  1  0
 17 51  1  1
 19 52  1  1
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  6
 22 57  1  0
 23 58  1  1
 24 59  1  0
 25 60  1  6
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 33 66  1  0
 34 67  1  0
 36 68  1  6
 37 69  1  0
 37 70  1  0
 37 71  1  0
 38 72  1  6
 39 73  1  0
 40 74  1  1
 41 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.638  -2.983   1.109  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.543  -1.723   0.587  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.622  -0.899   1.185  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.703  -0.234   0.148  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.641  -1.044  -0.208  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.300  -0.782  -0.161  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.745   0.394   0.269  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.391   0.647   0.312  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.515  -0.345  -0.104  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.074  -0.182  -0.100  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.807  -1.133   0.373  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.104  -0.966   0.367  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.674   0.138  -0.098  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.063   0.264  -0.080  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.674   1.399  -0.556  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.033   1.588  -0.568  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.016   0.697  -0.118  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.729   1.391   0.891  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.511   0.429   1.547  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.651  -0.577   2.241  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.401  -0.302   0.557  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.665  -0.399   1.092  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.385   0.547  -0.711  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.351   0.160  -1.617  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.981   0.491  -1.264  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.818  -0.792  -1.827  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.533  -0.699  -3.188  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.826   2.397  -1.048  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.460   2.283  -1.070  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.885   1.136  -0.586  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.494   0.975  -0.588  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.201   1.911  -1.045  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.058  -1.546  -0.544  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.412  -1.782  -0.580  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.505  -0.002  -0.950  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.646   0.692  -0.762  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.757  -0.035  -1.536  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.086   1.008   0.603  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.004   2.394   0.883  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.421   0.300   1.721  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.282  -0.085   2.741  0.00  0.00           O+0
HETATM   42  H   UNK     0      -9.431  -3.516   0.506  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.740  -3.596   1.052  0.00  0.00           H+0
HETATM   44  H   UNK     0      -9.077  -2.957   2.147  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.064  -1.335   2.011  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.360   0.747   0.529  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.394   1.204   0.606  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.978   1.589   0.658  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.366  -2.051   0.761  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.640  -0.551   0.317  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.632  -0.264   0.275  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.146   0.954   2.297  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.188  -0.883   3.185  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.579  -1.481   1.606  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.634  -0.189   2.493  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.950  -1.276   0.325  0.00  0.00           H+0
HETATM   57  H   UNK     0      10.687  -0.069   2.015  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.579   1.599  -0.348  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.996   0.904  -1.754  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.833   1.239  -2.075  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.416  -1.720  -3.576  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.377  -0.189  -3.719  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.598  -0.149  -3.392  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.290   3.306  -1.431  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.811   3.058  -1.452  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.367  -2.323  -0.870  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.828  -2.725  -0.926  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.527   1.674  -1.316  0.00  0.00           H+0
HETATM   69  H   UNK     0     -10.577  -0.266  -0.813  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.406  -1.006  -1.931  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.197   0.571  -2.326  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.194   0.792   0.690  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.381   2.857   0.093  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.642   0.964   2.190  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.077   0.357   3.593  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   40   45                                             
CONECT    4    3    5   35   46                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7    9   48                                                  
CONECT    9    8   10   33                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12   49                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15   50                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25   51                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21   52                                             
CONECT   20   19   53   54   55                                             
CONECT   21   19   22   23   56                                             
CONECT   22   21   57                                                       
CONECT   23   21   24   25   58                                             
CONECT   24   23   59                                                       
CONECT   25   23   26   17   60                                             
CONECT   26   25   27                                                       
CONECT   27   26   61   62   63                                             
CONECT   28   15   29   64                                                  
CONECT   29   28   30   65                                                  
CONECT   30   29   31   13                                                  
CONECT   31   30   32   10                                                  
CONECT   32   31                                                            
CONECT   33    9   34   66                                                  
CONECT   34   33    6   67                                                  
CONECT   35    4   36                                                       
CONECT   36   35   37   38   68                                             
CONECT   37   36   69   70   71                                             
CONECT   38   36   39   40   72                                             
CONECT   39   38   73                                                       
CONECT   40   38   41    3   74                                             
CONECT   41   40   75                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49   11                                                            
CONECT   50   14                                                            
CONECT   51   17                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   36                                                            
CONECT   69   37                                                            
CONECT   70   37                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   41                                                            
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
   -8.6378   -2.9832    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5432   -1.7227    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6223   -0.8994    1.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7031   -0.2344    0.1475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6413   -1.0439   -0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -0.7823   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    0.3937    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    0.6468    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -0.3449   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -0.1824   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -1.1330    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -0.9661    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    0.1384   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    0.2642   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    1.3995   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    1.5878   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156    0.6974   -0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7287    1.3910    0.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    0.4294    1.5472 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6510   -0.5765    2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012   -0.3022    0.5567 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6645   -0.3985    1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3853    0.5473   -0.7107 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3508    0.1597   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807    0.4910   -1.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8181   -0.7916   -1.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5327   -0.6985   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    2.3966   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    2.2827   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    1.1357   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    0.9746   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    1.9113   -1.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -1.5461   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -1.7815   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046   -0.0024   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6455    0.6922   -0.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7572   -0.0349   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0863    1.0080    0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0035    2.3938    0.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4205    0.2996    1.7213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2816   -0.0851    2.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4307   -3.5161    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7400   -3.5956    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0774   -2.9565    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640   -1.3349    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3597    0.7470    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942    1.2044    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    1.5890    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -2.0512    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -0.5514    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318   -0.2636    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1456    0.9541    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1876   -0.8832    3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794   -1.4808    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336   -0.1890    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9499   -1.2755    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6873   -0.0686    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5793    1.5988   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959    0.9037   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    1.2390   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158   -1.7201   -3.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3767   -0.1886   -3.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983   -0.1486   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    3.3057   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    3.0578   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -2.3229   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -2.7253   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5267    1.6738   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5770   -0.2662   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4063   -1.0057   -1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1972    0.5705   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1937    0.7917    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3808    2.8565    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6418    0.9642    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0766    0.3566    3.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  2  0
  4 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  3  1  0
 34  6  1  0
 31 10  1  0
 30 13  1  0
 25 17  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  1
  4 46  1  1
  7 47  1  0
  8 48  1  0
 11 49  1  0
 14 50  1  0
 17 51  1  1
 19 52  1  1
 20 53  1  0
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 38 72  1  6
 39 73  1  0
 40 74  1  1
 41 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₂

Average Mass

574.5790 Da

Monoisotopic Mass

574.20503 Da

IUPAC Name

7-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3-(4-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one

Traditional Name

7-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3-(4-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)OC1OC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC)=C2)C1=O

InChI Identifier

InChI=1S/C29H34O12/c1-13-21(30)24(33)26(35-3)28(38-13)40-16-7-5-15(6-8-16)19-12-37-20-11-17(9-10-18(20)23(19)32)41-29-27(36-4)25(34)22(31)14(2)39-29/h5-14,21-22,24-31,33-34H,1-4H3/t13-,14-,21-,22-,24+,25+,26+,27+,28?,29?/m0/s1

InChI Key

MLNDIIXIWPAJGL-UNMHXAABSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	14577698
Streptomyces sp. GT 51173	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-7-o-glycoside
Isoflavonoid-4p-o-glycoside
Isoflavonoid o-glycoside
Isoflavone
Phenolic glycoside
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Phenol ether
Phenoxy compound
Pyranone
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
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	1.5	ALOGPS
logP	1.57	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.41 m³·mol⁻¹	ChemAxon
Polarizability	60.46 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

NPAtlas ID

NPA011731

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441184

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586354

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu JF, Wunderlich D, Sattler I, Thiericke R, Grabley S, Feng XZ: New 2-o-methylrhamno-isoflavones from Streptomyces sp. Nat Prod Res. 2003 Dec;17(6):451-8. doi: 10.1080/1478641031000120534. [PubMed:14577698 ]
Sabran A, Kumolosasi E, Jantan I, Jamal JA, Azmi N, Jasamai M: Induction of cell death and modulation of Annexin A1 by phytoestrogens in human leukemic cell lines. Saudi Pharm J. 2021 Jan;29(1):73-84. doi: 10.1016/j.jsps.2020.12.011. Epub 2020 Dec 22. [PubMed:33603542 ]
Chu H, Li J, Liu T, Miao N, Zhang W: Anticancer effects of Daidzein against the human melanoma cell lines involves cell cycle arrest, autophagy and deactivation of PI3K/AKT signalling pathways. J BUON. 2020 Jan-Feb;25(1):485-490. [PubMed:32277673 ]
Tsuji M, Tanaka T, Nagashima R, Sagisaka Y, Tousen Y, Nishide Y, Ishimi Y, Ishimi Y: Effect of daidzein and equol on DNA replication in MCF-7 cells. J Biochem. 2018 May 1;163(5):371-380. doi: 10.1093/jb/mvy006. [PubMed:29346578 ]
Cui ML, Yang HY, He GQ: Apoptosis induction of colorectal cancer cells HTL-9 in vitro by the transformed products of soybean isoflavones by Ganoderma lucidum. J Zhejiang Univ Sci B. 2017 Dec.;18(12):1101-1112. doi: 10.1631/jzus.B1700189. [PubMed:29204990 ]
Ono M, Ejima K, Higuchi T, Takeshima M, Wakimoto R, Nakano S: Equol Enhances Apoptosis-inducing Activity of Genistein by Increasing Bax/Bcl-xL Expression Ratio in MCF-7 Human Breast Cancer Cells. Nutr Cancer. 2017 Nov-Dec;69(8):1300-1307. doi: 10.1080/01635581.2017.1367945. Epub 2017 Nov 2. [PubMed:29095048 ]
Zheng W, Sun R, Yang L, Zeng X, Xue Y, An R: Daidzein inhibits choriocarcinoma proliferation by arresting cell cycle at G1 phase through suppressing ERK pathway in vitro and in vivo. Oncol Rep. 2017 Oct;38(4):2518-2524. doi: 10.3892/or.2017.5928. Epub 2017 Aug 28. [PubMed:28849226 ]
Kwon DJ, Hwang IS, Kwak TU, Yang H, Park MR, Ock SA, Oh KB, Woo JS, Im GS, Hwang S: Effects of Cell Cycle Regulators on the Cell Cycle Synchronization of Porcine induced Pluripotent Stem Cells. Dev Reprod. 2017 Mar;21(1):47-54. doi: 10.12717/DR.2017.21.1.047. Epub 2017 Mar 31. [PubMed:28484743 ]
He Y, Wu X, Cao Y, Hou Y, Chen H, Wu L, Lu L, Zhu W, Gu Y: Daidzein exerts anti-tumor activity against bladder cancer cells via inhibition of FGFR3 pathway. Neoplasma. 2016;63(4):523-31. doi: 10.4149/neo_2016_405. [PubMed:27268915 ]
Kim HJ, Jung CL, Jeong YS, Kim JS: Soybean-derived glyceollins induce apoptosis through ROS generation. Food Funct. 2014 Apr;5(4):688-95. doi: 10.1039/c3fo60379b. [PubMed:24513878 ]
Choi KY, Jung EO, Yun H, Yang YH, Kazlauskas RJ, Kim BG: Development of colorimetric HTS assay of cytochrome p450 for ortho-specific hydroxylation, and engineering of CYP102D1 with enhanced catalytic activity and regioselectivity. Chembiochem. 2013 Jul 8;14(10):1231-8. doi: 10.1002/cbic.201300212. Epub 2013 Jun 18. [PubMed:23780920 ]
Kajta M, Rzemieniec J, Litwa E, Lason W, Lenartowicz M, Krzeptowski W, Wojtowicz AK: The key involvement of estrogen receptor beta and G-protein-coupled receptor 30 in the neuroprotective action of daidzein. Neuroscience. 2013 May 15;238:345-60. doi: 10.1016/j.neuroscience.2013.02.005. Epub 2013 Feb 16. [PubMed:23419549 ]
Lo YL: A potential daidzein derivative enhances cytotoxicity of epirubicin on human colon adenocarcinoma Caco-2 cells. Int J Mol Sci. 2012 Dec 21;14(1):158-76. doi: 10.3390/ijms14010158. [PubMed:23344026 ]

Showing NP-Card for Daidzein G1 (NP0004967)

MOL for NP0004967 (Daidzein G1)

3D MOL for NP0004967 (Daidzein G1)

3D SDF for NP0004967 (Daidzein G1)

3D-SDF for NP0004967 (Daidzein G1)

PDB for NP0004967 (Daidzein G1)

3D PDB for NP0004967 (Daidzein G1)

SMILES for NP0004967 (Daidzein G1)

INCHI for NP0004967 (Daidzein G1)

Structure for NP0004967 (Daidzein G1)

3D Structure for NP0004967 (Daidzein G1)