NP-MRD: Showing NP-Card for 3',4,5'-trihydroxy-4'-methoxydihydrochalcone 3',5'-di-O-beta-D-glucopyran+ (NP0028025)

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Record Information

Version

2.0

Created at

2021-06-19 20:01:34 UTC

Updated at

2021-06-29 23:54:33 UTC

NP-MRD ID

NP0028025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3',4,5'-trihydroxy-4'-methoxydihydrochalcone 3',5'-di-O-beta-D-glucopyran+

Provided By

JEOL Database JEOL Logo

Description

3',4,5'-trihydroxy-4'-methoxydihydrochalcone 3',5'-di-O-beta-D-glucopyran+ is found in Pieris japonica. 3',4,5'-trihydroxy-4'-methoxydihydrochalcone 3',5'-di-O-beta-D-glucopyran+ was first documented in 2005 (Yao, G.-M., et al.). Based on a literature review very few articles have been published on CHEMBL451841.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122013D          

 79 82  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -1.0398   -5.9436    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -8.0633    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -6.0448    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -7.0904    3.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -3.8132    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -4.1326    4.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0
  6 15  1  0
 36 37  1  0
 13 14  1  0
 40 41  1  0
 15 13  1  0
 13 11  1  0
  4  3  2  0
 11  8  1  0
  3 31  1  0
  8  7  1  0
 31 30  2  0
  7  6  1  0
 30 18  1  0
 18 17  2  0
 17  4  1  0
 11 12  1  0
 18 19  1  0
 15 16  1  0
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  9 10  1  0
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 40 38  1  0
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  4  5  1  0
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  6 47  1  6
 11 52  1  1
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 33 69  1  1
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 30 68  1  0
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 25 64  1  0
 28 66  1  0
 29 67  1  0
 27 65  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END


  Mrv1652306192122013D          

 79 82  0  0  0  0            999 V2000
   -2.6728   -1.2496    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -1.7246   -0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -1.2473   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.0450   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    0.7677   -1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    2.0996   -1.6321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2720    2.9723   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    4.3130   -1.2431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3006    5.1361   -0.2800 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0458    4.6494   -0.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    4.9188   -1.3936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5079    6.2329   -1.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    4.0263   -2.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7554    4.5371   -2.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083    2.5800   -1.8146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1255    1.7748   -2.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    0.5028   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058   -0.3225   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    0.1815   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -0.5747   -1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.5877   -0.7564 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7978    1.5873    0.6659 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8565    0.9946    1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    1.5730    1.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.9455    2.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -0.2523    3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -0.8890    4.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.8050    3.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -0.1850    2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -1.6338   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -2.0863   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -3.3473    0.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -3.6743    1.3773 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6643   -4.6359    1.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -5.9061    0.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0808   -5.9971   -0.9479 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6550   -7.3026   -1.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   -6.3024    1.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3176   -7.7258    1.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -5.6992    2.6331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3823   -6.1375    3.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -4.1721    2.5344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1654   -3.6266    3.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -1.8056    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.4242    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -0.1870    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    2.0670   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490    4.2761   -2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5496    5.2121    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    5.0025   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340    6.4563   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0244    0.8494   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    1.5025   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745    1.9971   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    2.2505   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478    1.0380    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    2.6154    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    2.4927    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    1.3744    2.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -1.8398    4.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -1.7293    3.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -0.6482    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -2.2747   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -2.7984    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -6.6441    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -5.7952   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -5.2662   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   -7.3221   -2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -5.9436    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -8.0633    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -6.0448    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -7.0904    3.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -3.8132    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -4.1326    4.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0  0  0  0
  6 15  1  0  0  0  0
 36 37  1  0  0  0  0
 13 14  1  0  0  0  0
 40 41  1  0  0  0  0
 15 13  1  0  0  0  0
 13 11  1  0  0  0  0
  4  3  2  0  0  0  0
 11  8  1  0  0  0  0
  3 31  1  0  0  0  0
  8  7  1  0  0  0  0
 31 30  2  0  0  0  0
  7  6  1  0  0  0  0
 30 18  1  0  0  0  0
 18 17  2  0  0  0  0
 17  4  1  0  0  0  0
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  9 10  1  0  0  0  0
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 26 27  1  0  0  0  0
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 31 32  1  0  0  0  0
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  6  5  1  0  0  0  0
 35 36  1  0  0  0  0
 33 32  1  0  0  0  0
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  9 49  1  0  0  0  0
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  8 48  1  6  0  0  0
 10 51  1  0  0  0  0
 14 55  1  0  0  0  0
 33 69  1  1  0  0  0
 38 74  1  6  0  0  0
 39 75  1  0  0  0  0
 40 76  1  1  0  0  0
 42 78  1  6  0  0  0
 43 79  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 35 70  1  1  0  0  0
 37 73  1  0  0  0  0
 41 77  1  0  0  0  0
 30 68  1  0  0  0  0
 17 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
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 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 27 65  1  0  0  0  0
  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>
NP0028025

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O15/c1-39-26-16(40-27-24(37)22(35)20(33)18(10-29)42-27)8-13(15(32)7-4-12-2-5-14(31)6-3-12)9-17(26)41-28-25(38)23(36)21(34)19(11-30)43-28/h2-3,5-6,8-9,18-25,27-31,33-38H,4,7,10-11H2,1H3/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1

> <INCHI_KEY>
OKMGWOUOWVCUHL-DPOJTEBASA-N

> <FORMULA>
C28H36O15

> <MOLECULAR_WEIGHT>
612.581

> <EXACT_MASS>
612.205420459

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
59.108522758830375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-1-[4-methoxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]propan-1-one

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-1.7947015979999987

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.90110491870255

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503545554132051

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549535158

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
142.47840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-1-[4-methoxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -2.6728   -1.2496    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -1.7246   -0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -1.2473   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.0450   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    0.7677   -1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    2.0996   -1.6321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2720    2.9723   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    4.3130   -1.2431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3006    5.1361   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    4.6494   -0.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    4.9188   -1.3936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5079    6.2329   -1.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    4.0263   -2.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4083    2.5800   -1.8146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1255    1.7748   -2.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    0.5028   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058   -0.3225   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    0.1815   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -0.5747   -1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.5877   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    1.5873    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.9946    1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    1.5730    1.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.9455    2.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -0.2523    3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -0.8890    4.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.8050    3.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -0.1850    2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -1.6338   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6680    5.0446    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0536    5.0025   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340    6.4563   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    4.0835   -3.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2785    3.8475   -2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    2.5066   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244    0.8494   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3067    2.4927    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    1.3744    2.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -1.8398    4.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -1.7293    3.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -0.6482    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -2.2747   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -2.7984    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -6.6441    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -5.7952   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -5.2662   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   -7.3221   -2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -5.9436    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -8.0633    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -6.0448    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -7.0904    3.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -3.8132    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -4.1326    4.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0
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 11  8  1  0
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  1 45  1  0
  1 46  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.673  -1.250   1.194  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.293  -1.725  -0.100  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.043  -1.247  -0.424  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.891   0.045  -0.953  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.043   0.768  -1.111  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.956   2.100  -1.632  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.272   2.972  -0.730  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.165   4.313  -1.243  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.301   5.136  -0.280  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.046   4.649  -0.302  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.567   4.919  -1.394  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.508   6.233  -1.951  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.413   4.026  -2.305  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.755   4.537  -2.342  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.408   2.580  -1.815  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.125   1.775  -2.764  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.394   0.503  -1.255  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.506  -0.323  -1.040  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.894   0.182  -1.225  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.752  -0.575  -1.677  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.232   1.588  -0.756  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.798   1.587   0.666  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.857   0.995   1.690  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.603   1.573   1.940  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.693   0.946   2.793  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.038  -0.252   3.405  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.094  -0.889   4.155  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.301  -0.805   3.225  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.207  -0.185   2.364  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.339  -1.634  -0.583  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.064  -2.086  -0.244  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.155  -3.347   0.247  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.667  -3.674   1.377  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.664  -4.636   1.009  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.157  -5.906   0.581  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.081  -5.997  -0.948  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.655  -7.303  -1.339  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.180  -6.302   1.236  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.318  -7.726   1.329  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.220  -5.699   2.633  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.382  -6.138   3.350  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.238  -4.172   2.534  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.165  -3.627   3.815  0.00  0.00           O+0
HETATM   44  H   UNK     0      -3.563  -1.806   1.504  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.889  -1.424   1.939  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.934  -0.187   1.163  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.454   2.067  -2.609  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.649   4.276  -2.212  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.277   6.191  -0.567  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.668   5.045   0.747  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.550   5.212   0.313  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.054   5.003  -0.414  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.434   6.456  -2.180  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.048   4.083  -3.338  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.279   3.848  -2.800  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.959   2.507  -0.868  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.024   0.849  -2.462  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.549   1.502  -1.644  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.974   1.997  -1.452  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.368   2.251  -0.827  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.748   1.038   0.675  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.036   2.615   0.966  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.307   2.493   1.440  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.292   1.374   2.952  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.333  -1.840   4.205  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.580  -1.729   3.723  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.177  -0.648   2.197  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.208  -2.275  -0.455  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.210  -2.798   1.740  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.907  -6.644   0.895  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.064  -5.795  -1.387  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.380  -5.266  -1.361  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.694  -7.322  -2.314  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.040  -5.944   0.656  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.141  -8.063   0.423  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.637  -6.045   3.225  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.461  -7.090   3.132  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.263  -3.813   2.384  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.365  -4.133   4.467  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    4   31    2                                                  
CONECT    4    3   17    5                                                  
CONECT    5    4    6                                                       
CONECT    6   15    7    5   47                                             
CONECT    7    8    6                                                       
CONECT    8   11    7    9   48                                             
CONECT    9   10    8   49   50                                             
CONECT   10    9   51                                                       
CONECT   11   13    8   12   52                                             
CONECT   12   11   53                                                       
CONECT   13   14   15   11   54                                             
CONECT   14   13   55                                                       
CONECT   15    6   13   16   56                                             
CONECT   16   15   57                                                       
CONECT   17   18    4   58                                                  
CONECT   18   30   17   19                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   59   60                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   24   29                                                  
CONECT   24   23   25   63                                                  
CONECT   25   24   26   64                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   65                                                       
CONECT   28   26   29   66                                                  
CONECT   29   28   23   67                                                  
CONECT   30   31   18   68                                                  
CONECT   31    3   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   42   34   32   69                                             
CONECT   34   35   33                                                       
CONECT   35   38   34   36   70                                             
CONECT   36   37   35   71   72                                             
CONECT   37   36   73                                                       
CONECT   38   40   35   39   74                                             
CONECT   39   38   75                                                       
CONECT   40   41   42   38   76                                             
CONECT   41   40   77                                                       
CONECT   42   43   33   40   78                                             
CONECT   43   42   79                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   33                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
   -2.6728   -1.2496    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -1.7246   -0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -1.2473   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.0450   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    0.7677   -1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    2.0996   -1.6321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2720    2.9723   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    4.3130   -1.2431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3006    5.1361   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    4.6494   -0.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    4.9188   -1.3936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5079    6.2329   -1.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    4.0263   -2.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7554    4.5371   -2.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083    2.5800   -1.8146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1255    1.7748   -2.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    0.5028   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058   -0.3225   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    0.1815   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -0.5747   -1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.5877   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    1.5873    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.9946    1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    1.5730    1.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.9455    2.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -0.2523    3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -0.8890    4.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.8050    3.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -0.1850    2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -1.6338   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -2.0863   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0808   -5.9971   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -7.3026   -1.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3823   -6.1375    3.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -4.1721    2.5344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1654   -3.6266    3.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3067    2.4927    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    1.3744    2.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -1.8398    4.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -1.7293    3.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -0.6482    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -2.2747   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -2.7984    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -6.6441    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -5.7952   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -5.2662   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   -7.3221   -2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -5.9436    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6369   -6.0448    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -7.0904    3.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -3.8132    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -4.1326    4.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₁₅

Average Mass

612.5810 Da

Monoisotopic Mass

612.20542 Da

IUPAC Name

3-(4-hydroxyphenyl)-1-[4-methoxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]propan-1-one

Traditional Name

3-(4-hydroxyphenyl)-1-[4-methoxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]propan-1-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H36O15/c1-39-26-16(40-27-24(37)22(35)20(33)18(10-29)42-27)8-13(15(32)7-4-12-2-5-14(31)6-3-12)9-17(26)41-28-25(38)23(36)21(34)19(11-30)43-28/h2-3,5-6,8-9,18-25,27-31,33-38H,4,7,10-11H2,1H3/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1

InChI Key

OKMGWOUOWVCUHL-DPOJTEBASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pieris japonica	JEOL database	Yao, G.-M., et al, J. Nat. Prod. 68, 392 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Retro-dihydrochalcone
Phenolic glycoside
Linear 1,3-diarylpropanoid
Cinnamylphenol
Alkyl-phenylketone
Hexose monosaccharide
Butyrophenone
Glycosyl compound
O-glycosyl compound
Phenylketone
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Methoxybenzene
Aryl ketone
Aryl alkyl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Ketone
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Primary alcohol
Alcohol
Aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	-0.82	ALOGPS
logP	-1.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	142.48 m³·mol⁻¹	ChemAxon
Polarizability	59.11 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

9517453

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11342511

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yao, G.-M., et al. (2005). Yao, G.-M., et al, J. Nat. Prod. 68, 392 (2005). J. Nat. Prod..

Showing NP-Card for 3',4,5'-trihydroxy-4'-methoxydihydrochalcone 3',5'-di-O-beta-D-glucopyran+ (NP0028025)

MOL for NP0028025 (3',4,5'-trihydroxy-4'-methoxydihydrochalcone 3',5'-di-O-beta-D-glucopyran+)

3D MOL for NP0028025 (3',4,5'-trihydroxy-4'-methoxydihydrochalcone 3',5'-di-O-beta-D-glucopyran+)

3D SDF for NP0028025 (3',4,5'-trihydroxy-4'-methoxydihydrochalcone 3',5'-di-O-beta-D-glucopyran+)

3D-SDF for NP0028025 (3',4,5'-trihydroxy-4'-methoxydihydrochalcone 3',5'-di-O-beta-D-glucopyran+)

PDB for NP0028025 (3',4,5'-trihydroxy-4'-methoxydihydrochalcone 3',5'-di-O-beta-D-glucopyran+)

3D PDB for NP0028025 (3',4,5'-trihydroxy-4'-methoxydihydrochalcone 3',5'-di-O-beta-D-glucopyran+)

SMILES for NP0028025 (3',4,5'-trihydroxy-4'-methoxydihydrochalcone 3',5'-di-O-beta-D-glucopyran+)

INCHI for NP0028025 (3',4,5'-trihydroxy-4'-methoxydihydrochalcone 3',5'-di-O-beta-D-glucopyran+)

Structure for NP0028025 (3',4,5'-trihydroxy-4'-methoxydihydrochalcone 3',5'-di-O-beta-D-glucopyran+)

3D Structure for NP0028025 (3',4,5'-trihydroxy-4'-methoxydihydrochalcone 3',5'-di-O-beta-D-glucopyran+)