NP-MRD: Showing NP-Card for 5,2',6'-trihydroxy-7-methoxyflavone-2'-O-beta-D-(2''-O-acetyl)glucopyrano+ (NP0032033)

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Record Information

Version

2.0

Created at

2021-06-19 22:56:49 UTC

Updated at

2021-06-30 00:00:59 UTC

NP-MRD ID

NP0032033

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,2',6'-trihydroxy-7-methoxyflavone-2'-O-beta-D-(2''-O-acetyl)glucopyrano+

Provided By

JEOL Database JEOL Logo

Description

5,2',6'-trihydroxy-7-methoxyflavone-2'-O-beta-D-(2''-O-acetyl)glucopyrano+ is found in Andrographis alata. 5,2',6'-trihydroxy-7-methoxyflavone-2'-O-beta-D-(2''-O-acetyl)glucopyrano+ was first documented in 2006 (Das, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100563D          

 60 63  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100563D          

 60 63  0  0  0  0            999 V2000
    1.8057    5.8653    3.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    5.2299    3.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0720   -2.2393   -4.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9858   -3.1714   -5.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -2.8101   -3.6231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0867   -2.8998   -4.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -1.9814   -2.3469 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0215   -2.7029   -1.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -2.5931   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -3.3706    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -1.9950   -1.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    1.4190    1.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    1.9087    2.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008    3.2920    2.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    6.9440    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    5.6789    2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    5.5546    4.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    3.4428    3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -0.0321    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -1.9150    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675    0.1175    3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840   -0.7390    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6212   -1.5087   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280   -1.5690   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -2.7032   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361   -2.9544   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680   -1.2201   -5.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -1.8173   -6.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    0.4443   -4.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -1.3068   -5.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -3.3579   -5.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -3.8473   -3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -2.4347   -3.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -1.0113   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -2.9039    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -4.3997   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -3.3632    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    3.9294    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
 27 25  1  0  0  0  0
 35 36  1  0  0  0  0
 36  3  2  0  0  0  0
 35  7  2  0  0  0  0
 25 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 35 34  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 34  1  0  0  0  0
 31 30  1  0  0  0  0
  8  9  2  0  0  0  0
 20 19  1  0  0  0  0
 11 12  1  0  0  0  0
 33 31  2  0  0  0  0
 12 18  2  0  0  0  0
 22 23  1  0  0  0  0
 18 17  1  0  0  0  0
 23 24  1  0  0  0  0
 17 16  2  0  0  0  0
 31 32  1  0  0  0  0
 16 15  1  0  0  0  0
 15 13  2  0  0  0  0
 13 12  1  0  0  0  0
 20 29  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
 29 27  1  0  0  0  0
  2  1  1  0  0  0  0
  5  6  1  0  0  0  0
 18 19  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 24 51  1  0  0  0  0
 20 47  1  1  0  0  0
 25 52  1  6  0  0  0
 26 53  1  0  0  0  0
 27 54  1  1  0  0  0
 28 55  1  0  0  0  0
 29 56  1  6  0  0  0
 22 48  1  1  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
  6 41  1  0  0  0  0
  4 40  1  0  0  0  0
 36 60  1  0  0  0  0
 10 42  1  0  0  0  0
 17 46  1  0  0  0  0
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 15 44  1  0  0  0  0
 14 43  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032033

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=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])OC(=O)C([H])([H])[H])=C1C1=C([H])C(=O)C2=C(O1)C([H])=C(OC([H])([H])[H])C([H])=C2O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O12/c1-10(26)33-23-22(31)21(30)18(9-25)36-24(23)35-15-5-3-4-12(27)20(15)17-8-14(29)19-13(28)6-11(32-2)7-16(19)34-17/h3-8,18,21-25,27-28,30-31H,9H2,1-2H3/t18-,21-,22+,23-,24-/m0/s1

> <INCHI_KEY>
WYJKKWUPHALPCH-OLCDPMAZSA-N

> <FORMULA>
C24H24O12

> <MOLECULAR_WEIGHT>
504.444

> <EXACT_MASS>
504.126776213

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.207505086415075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl acetate

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
0.7220751849999995

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.357684778933194

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.317515086290653

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810929921059266

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
120.67300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.8057    5.8653    3.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    5.2299    3.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    3.8656    2.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364    3.0426    3.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    1.6593    3.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    0.9151    3.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639    1.0910    2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -0.3598    2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -1.1290    2.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -0.8475    1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024    0.0488    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -0.3889    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3536   -0.3561    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    0.0684    3.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -0.7628    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620   -1.2050    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167   -1.2492   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774   -0.8566   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -0.8498   -0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -1.7461   -2.1147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6157   -1.1599   -3.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343   -1.9991   -4.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3071   -1.2906   -5.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    0.0463   -5.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.2393   -4.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9858   -3.1714   -5.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -2.8101   -3.6231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0867   -2.8998   -4.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -1.9814   -2.3469 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0215   -2.7029   -1.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -2.5931   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -3.3706    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -1.9950   -1.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    1.4190    1.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    1.9087    2.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008    3.2920    2.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    6.9440    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    5.6789    2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    5.5546    4.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    3.4428    3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -0.0321    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -1.9150    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675    0.1175    3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840   -0.7390    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6212   -1.5087   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280   -1.5690   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -2.7032   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361   -2.9544   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680   -1.2201   -5.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -1.8173   -6.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    0.4443   -4.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -1.3068   -5.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -3.3579   -5.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -3.8473   -3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -2.4347   -3.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -1.0113   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -2.9039    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -4.3997   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -3.3632    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    3.9294    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
  5  7  1  0
 27 25  1  0
 35 36  1  0
 36  3  2  0
 35  7  2  0
 25 22  1  0
 22 21  1  0
 21 20  1  0
 25 26  1  0
 27 28  1  0
 29 30  1  0
 35 34  1  0
  7  8  1  0
  8 10  1  0
 10 11  2  0
 11 34  1  0
 31 30  1  0
  8  9  2  0
 20 19  1  0
 11 12  1  0
 33 31  2  0
 12 18  2  0
 22 23  1  0
 18 17  1  0
 23 24  1  0
 17 16  2  0
 31 32  1  0
 16 15  1  0
 15 13  2  0
 13 12  1  0
 20 29  1  0
 13 14  1  0
  3  4  1  0
  3  2  1  0
 29 27  1  0
  2  1  1  0
  5  6  1  0
 18 19  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
 24 51  1  0
 20 47  1  1
 25 52  1  6
 26 53  1  0
 27 54  1  1
 28 55  1  0
 29 56  1  6
 22 48  1  1
 23 49  1  0
 23 50  1  0
  6 41  1  0
  4 40  1  0
 36 60  1  0
 10 42  1  0
 17 46  1  0
 16 45  1  0
 15 44  1  0
 14 43  1  0
  1 37  1  0
  1 38  1  0
  1 39  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       1.806   5.865   3.538  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.636   5.230   3.035  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.668   3.866   2.938  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.736   3.043   3.300  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.633   1.659   3.147  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.720   0.915   3.522  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.464   1.091   2.635  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.322  -0.360   2.459  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.239  -1.129   2.727  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.960  -0.848   1.937  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.902   0.049   1.616  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.192  -0.389   1.055  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.354  -0.356   1.843  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.274   0.068   3.143  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.583  -0.763   1.327  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.662  -1.205   0.008  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.517  -1.249  -0.791  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.277  -0.857  -0.274  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.113  -0.850  -1.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.007  -1.746  -2.115  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.616  -1.160  -3.266  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.534  -1.999  -4.427  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.307  -1.291  -5.547  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.833   0.046  -5.715  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.072  -2.239  -4.811  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.986  -3.171  -5.894  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.288  -2.810  -3.623  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.087  -2.900  -4.040  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.498  -1.981  -2.347  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.022  -2.703  -1.196  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.358  -2.593  -0.973  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.767  -3.371   0.238  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.130  -1.995  -1.711  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.777   1.419   1.758  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.602   1.909   2.273  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.501   3.292   2.424  0.00  0.00           C+0
HETATM   37  H   UNK     0       1.622   6.944   3.546  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.667   5.679   2.888  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.011   5.555   4.568  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.661   3.443   3.702  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.514  -0.032   3.354  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.084  -1.915   1.818  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.168   0.118   3.519  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.484  -0.739   1.932  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.621  -1.509  -0.405  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.628  -1.569  -1.822  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.489  -2.703  -1.869  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.036  -2.954  -4.225  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.368  -1.220  -5.285  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.223  -1.817  -6.502  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.844   0.444  -4.823  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.597  -1.307  -5.140  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.029  -3.358  -5.991  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.595  -3.847  -3.438  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.655  -2.435  -3.388  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.011  -1.011  -2.427  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.648  -2.904   0.686  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.994  -4.400  -0.049  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.968  -3.363   0.984  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.335   3.929   2.140  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3   36    4    2                                                  
CONECT    4    5    3   40                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   41                                                       
CONECT    7    5   35    8                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11   42                                                  
CONECT   11   10   34   12                                                  
CONECT   12   11   18   13                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13   43                                                       
CONECT   15   16   13   44                                                  
CONECT   16   17   15   45                                                  
CONECT   17   18   16   46                                                  
CONECT   18   12   17   19                                                  
CONECT   19   20   18                                                       
CONECT   20   21   19   29   47                                             
CONECT   21   22   20                                                       
CONECT   22   25   21   23   48                                             
CONECT   23   22   24   49   50                                             
CONECT   24   23   51                                                       
CONECT   25   27   22   26   52                                             
CONECT   26   25   53                                                       
CONECT   27   25   28   29   54                                             
CONECT   28   27   55                                                       
CONECT   29   30   20   27   56                                             
CONECT   30   29   31                                                       
CONECT   31   30   33   32                                                  
CONECT   32   31   57   58   59                                             
CONECT   33   31                                                            
CONECT   34   35   11                                                       
CONECT   35   36    7   34                                                  
CONECT   36   35    3   60                                                  
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    6                                                            
CONECT   42   10                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   20                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   32                                                            
CONECT   58   32                                                            
CONECT   59   32                                                            
CONECT   60   36                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

RDKit          3D

60 63  0  0  0  0  0  0  0  0999 V2000
    1.8057    5.8653    3.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    5.2299    3.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    3.8656    2.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364    3.0426    3.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    1.6593    3.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    0.9151    3.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639    1.0910    2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -0.3598    2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -1.1290    2.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -0.8475    1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024    0.0488    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -0.3889    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3536   -0.3561    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    0.0684    3.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -0.7628    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620   -1.2050    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167   -1.2492   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774   -0.8566   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -0.8498   -0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -1.7461   -2.1147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6157   -1.1599   -3.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343   -1.9991   -4.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3071   -1.2906   -5.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    0.0463   -5.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.2393   -4.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9858   -3.1714   -5.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -2.8101   -3.6231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0867   -2.8998   -4.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -1.9814   -2.3469 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0215   -2.7029   -1.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -2.5931   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -3.3706    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -1.9950   -1.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    1.4190    1.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    1.9087    2.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008    3.2920    2.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    6.9440    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    5.6789    2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    5.5546    4.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    3.4428    3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -0.0321    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -1.9150    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675    0.1175    3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840   -0.7390    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6212   -1.5087   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280   -1.5690   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -2.7032   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361   -2.9544   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680   -1.2201   -5.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -1.8173   -6.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    0.4443   -4.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -1.3068   -5.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -3.3579   -5.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -3.8473   -3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -2.4347   -3.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -1.0113   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -2.9039    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -4.3997   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -3.3632    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    3.9294    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
  5  7  1  0
 27 25  1  0
 35 36  1  0
 36  3  2  0
 35  7  2  0
 25 22  1  0
 22 21  1  0
 21 20  1  0
 25 26  1  0
 27 28  1  0
 29 30  1  0
 35 34  1  0
  7  8  1  0
  8 10  1  0
 10 11  2  0
 11 34  1  0
 31 30  1  0
  8  9  2  0
 20 19  1  0
 11 12  1  0
 33 31  2  0
 12 18  2  0
 22 23  1  0
 18 17  1  0
 23 24  1  0
 17 16  2  0
 31 32  1  0
 16 15  1  0
 15 13  2  0
 13 12  1  0
 20 29  1  0
 13 14  1  0
  3  4  1  0
  3  2  1  0
 29 27  1  0
  2  1  1  0
  5  6  1  0
 18 19  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
 24 51  1  0
 20 47  1  1
 25 52  1  6
 26 53  1  0
 27 54  1  1
 28 55  1  0
 29 56  1  6
 22 48  1  1
 23 49  1  0
 23 50  1  0
  6 41  1  0
  4 40  1  0
 36 60  1  0
 10 42  1  0
 17 46  1  0
 16 45  1  0
 15 44  1  0
 14 43  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₄O₁₂

Average Mass

504.4440 Da

Monoisotopic Mass

504.12678 Da

IUPAC Name

(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl acetate

Traditional Name

(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=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])OC(=O)C([H])([H])[H])=C1C1=C([H])C(=O)C2=C(O1)C([H])=C(OC([H])([H])[H])C([H])=C2O[H]

InChI Identifier

InChI=1S/C24H24O12/c1-10(26)33-23-22(31)21(30)18(9-25)36-24(23)35-15-5-3-4-12(27)20(15)17-8-14(29)19-13(28)6-11(32-2)7-16(19)34-17/h3-8,18,21-25,27-28,30-31H,9H2,1-2H3/t18-,21-,22+,23-,24-/m0/s1

InChI Key

WYJKKWUPHALPCH-OLCDPMAZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Andrographis alata	JEOL database	Das, B., et al, Phytochemistry 67, 978 (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	1.38	ALOGPS
logP	0.72	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.32	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	120.67 m³·mol⁻¹	ChemAxon
Polarizability	49.21 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

Not Available

References

General References

Das, B., et al. (2006). Das, B., et al, Phytochemistry 67, 978 (2006). Phytochem..

Showing NP-Card for 5,2',6'-trihydroxy-7-methoxyflavone-2'-O-beta-D-(2''-O-acetyl)glucopyrano+ (NP0032033)

MOL for NP0032033 (5,2',6'-trihydroxy-7-methoxyflavone-2'-O-beta-D-(2''-O-acetyl)glucopyrano+)

3D MOL for NP0032033 (5,2',6'-trihydroxy-7-methoxyflavone-2'-O-beta-D-(2''-O-acetyl)glucopyrano+)

3D SDF for NP0032033 (5,2',6'-trihydroxy-7-methoxyflavone-2'-O-beta-D-(2''-O-acetyl)glucopyrano+)

3D-SDF for NP0032033 (5,2',6'-trihydroxy-7-methoxyflavone-2'-O-beta-D-(2''-O-acetyl)glucopyrano+)

PDB for NP0032033 (5,2',6'-trihydroxy-7-methoxyflavone-2'-O-beta-D-(2''-O-acetyl)glucopyrano+)

3D PDB for NP0032033 (5,2',6'-trihydroxy-7-methoxyflavone-2'-O-beta-D-(2''-O-acetyl)glucopyrano+)

SMILES for NP0032033 (5,2',6'-trihydroxy-7-methoxyflavone-2'-O-beta-D-(2''-O-acetyl)glucopyrano+)

INCHI for NP0032033 (5,2',6'-trihydroxy-7-methoxyflavone-2'-O-beta-D-(2''-O-acetyl)glucopyrano+)

Structure for NP0032033 (5,2',6'-trihydroxy-7-methoxyflavone-2'-O-beta-D-(2''-O-acetyl)glucopyrano+)

3D Structure for NP0032033 (5,2',6'-trihydroxy-7-methoxyflavone-2'-O-beta-D-(2''-O-acetyl)glucopyrano+)