NP-MRD: Showing NP-Card for 3,4,9-trihydroxypterocarpan,3-methyl, 4-O-beta-D-glucopyranoside (NP0039524)

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Record Information

Version

2.0

Created at

2021-06-20 21:55:53 UTC

Updated at

2021-06-30 00:12:54 UTC

NP-MRD ID

NP0039524

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,9-trihydroxypterocarpan,3-methyl, 4-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

3,4,9-trihydroxypterocarpan,3-methyl, 4-O-beta-D-glucopyranoside is found in Crotalaria zanzibarica. 3,4,9-trihydroxypterocarpan,3-methyl, 4-O-beta-D-glucopyranoside was first documented in 2010 (Shitamoto, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123553D          

 56 60  0  0  0  0            999 V2000
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   -2.2410    3.4923    3.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4491    1.5224    2.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    1.5544    3.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123553D          

 56 60  0  0  0  0            999 V2000
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   -4.2319    4.0019    3.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    3.2860    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035    1.5401   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    2.3837    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    1.6117    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -0.5142    2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    0.0888    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.9352    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492    1.8437    3.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    3.4636    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    4.0337    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263    5.0535    4.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    2.7096    4.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    3.9243    3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -2.3447    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -2.2115    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -2.5071   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -1.8229   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.5472   -3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    0.9890   -4.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    1.4266   -3.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369   -1.0779   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0  0  0  0
  7 21  1  0  0  0  0
 27 26  2  0  0  0  0
  6 32  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  2  0  0  0  0
 23 22  1  0  0  0  0
  8  9  1  0  0  0  0
 22 21  1  0  0  0  0
  3  2  1  0  0  0  0
 23 32  1  0  0  0  0
  2  1  1  0  0  0  0
  7  8  1  0  0  0  0
 27 28  1  0  0  0  0
  8  3  2  0  0  0  0
  7  6  2  0  0  0  0
 32 31  1  0  0  0  0
 31 30  1  0  0  0  0
 24 23  1  0  0  0  0
  4  5  2  0  0  0  0
 24 30  1  0  0  0  0
  5  6  1  0  0  0  0
 30 29  2  0  0  0  0
 10 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
  3  4  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  6  0  0  0
 32 56  1  6  0  0  0
 29 55  1  0  0  0  0
 26 53  1  0  0  0  0
 25 52  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 28 54  1  0  0  0  0
 10 38  1  6  0  0  0
 15 43  1  1  0  0  0
 16 44  1  0  0  0  0
 17 45  1  6  0  0  0
 18 46  1  0  0  0  0
 19 47  1  1  0  0  0
 20 48  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 12 39  1  6  0  0  0
 14 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039524

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2C(O[C@]3([H])C4=C(OC([H])([H])[C@]23[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([H])=C4[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10/c1-28-13-5-4-11-19-12(10-3-2-9(24)6-14(10)30-19)8-29-20(11)21(13)32-22-18(27)17(26)16(25)15(7-23)31-22/h2-6,12,15-19,22-27H,7-8H2,1H3/t12-,15-,16-,17+,18-,19-,22+/m1/s1

> <INCHI_KEY>
FCZQZZFNWAJFMH-WVROROLUSA-N

> <FORMULA>
C22H24O10

> <MOLECULAR_WEIGHT>
448.424

> <EXACT_MASS>
448.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.64715791427817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(1S,10S)-14-hydroxy-5-methoxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11,13,15-hexaen-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.06241001866666729

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20076603622963

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.551925665616798

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662117874

> <JCHEM_POLAR_SURFACE_AREA>
147.3

> <JCHEM_REFRACTIVITY>
107.18639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(1S,10S)-14-hydroxy-5-methoxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11,13,15-hexaen-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 60  0  0  0  0  0  0  0  0999 V2000
   -3.2672    4.4689    3.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    3.4923    3.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202    2.5349    2.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    2.5195    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.5145    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    0.4983    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280    0.4866    1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    1.5224    2.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    1.5544    3.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    1.9760    2.7226 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7026    0.8688    2.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    1.2247    2.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7438   -0.0705    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -1.0238    1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804    2.2653    2.8669 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8923    2.6832    2.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    3.4823    3.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4169    4.3973    3.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    3.0723    3.6227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5775    4.2472    3.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -0.4755    1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -1.7104    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223   -1.5404   -0.5399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5037   -0.9017   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -1.1179   -1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.3932   -2.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    0.5130   -3.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    1.2262   -4.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    0.7216   -3.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.0085   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    0.1249   -1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -0.5393   -0.5952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3293    5.1009    2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    5.1118    4.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    4.0019    3.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    3.2860    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035    1.5401   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    2.3837    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    1.6117    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -0.5142    2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    0.0888    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.9352    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492    1.8437    3.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    3.4636    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    4.0337    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263    5.0535    4.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    2.7096    4.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    3.9243    3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -2.3447    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -2.2115    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -2.5071   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -1.8229   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.5472   -3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    0.9890   -4.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    1.4266   -3.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369   -1.0779   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0
  7 21  1  0
 27 26  2  0
  6 32  1  0
 26 25  1  0
 25 24  2  0
 23 22  1  0
  8  9  1  0
 22 21  1  0
  3  2  1  0
 23 32  1  0
  2  1  1  0
  7  8  1  0
 27 28  1  0
  8  3  2  0
  7  6  2  0
 32 31  1  0
 31 30  1  0
 24 23  1  0
  4  5  2  0
 24 30  1  0
  5  6  1  0
 30 29  2  0
 10 19  1  0
 19 17  1  0
 17 15  1  0
 15 12  1  0
 12 11  1  0
 11 10  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
  3  4  1  0
 13 14  1  0
 12 13  1  0
 10  9  1  0
  4 36  1  0
  5 37  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  6
 32 56  1  6
 29 55  1  0
 26 53  1  0
 25 52  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 28 54  1  0
 10 38  1  6
 15 43  1  1
 16 44  1  0
 17 45  1  6
 18 46  1  0
 19 47  1  1
 20 48  1  0
 13 40  1  0
 13 41  1  0
 12 39  1  6
 14 42  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      -3.267   4.469   3.563  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.241   3.492   3.425  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.420   2.535   2.458  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.454   2.519   1.522  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.510   1.515   0.550  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.543   0.498   0.505  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.528   0.487   1.465  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.449   1.522   2.409  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.431   1.554   3.335  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.800   1.976   2.723  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.703   0.869   2.650  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.945   1.225   2.020  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.744  -0.071   1.860  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.948  -1.024   1.143  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.680   2.265   2.867  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.892   2.683   2.237  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.773   3.482   3.077  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.417   4.397   3.979  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.404   3.072   3.623  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.578   4.247   3.686  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.554  -0.476   1.496  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.912  -1.710   0.876  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.422  -1.540  -0.540  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.504  -0.902  -1.523  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.841  -1.118  -1.774  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.445  -0.393  -2.806  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.691   0.513  -3.565  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.263   1.226  -4.579  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.662   0.722  -3.313  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.230   0.009  -2.280  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.542   0.125  -1.889  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.584  -0.539  -0.595  0.00  0.00           C+0
HETATM   33  H   UNK     0      -3.329   5.101   2.672  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.003   5.112   4.409  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.232   4.002   3.788  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.222   3.286   1.501  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.303   1.540  -0.196  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.627   2.384   1.715  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.729   1.612   1.015  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.977  -0.514   2.833  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.674   0.089   1.308  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.051  -0.935   1.528  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.949   1.844   3.844  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.190   3.464   2.749  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.658   4.034   2.135  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.726   5.053   4.206  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.505   2.710   4.653  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.339   3.924   3.830  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.019  -2.345   0.886  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.662  -2.212   1.502  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.734  -2.507  -0.955  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.424  -1.823  -1.188  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.502  -0.547  -3.006  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.204   0.989  -4.630  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.240   1.427  -3.897  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.537  -1.078  -0.519  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1                                                       
CONECT    3    2    8    4                                                  
CONECT    4    5    3   36                                                  
CONECT    5    4    6   37                                                  
CONECT    6   32    7    5                                                  
CONECT    7   21    8    6                                                  
CONECT    8    9    7    3                                                  
CONECT    9    8   10                                                       
CONECT   10   19   11    9   38                                             
CONECT   11   12   10                                                       
CONECT   12   15   11   13   39                                             
CONECT   13   14   12   40   41                                             
CONECT   14   13   42                                                       
CONECT   15   17   12   16   43                                             
CONECT   16   15   44                                                       
CONECT   17   19   15   18   45                                             
CONECT   18   17   46                                                       
CONECT   19   10   17   20   47                                             
CONECT   20   19   48                                                       
CONECT   21    7   22                                                       
CONECT   22   23   21   49   50                                             
CONECT   23   22   32   24   51                                             
CONECT   24   25   23   30                                                  
CONECT   25   26   24   52                                                  
CONECT   26   27   25   53                                                  
CONECT   27   29   26   28                                                  
CONECT   28   27   54                                                       
CONECT   29   27   30   55                                                  
CONECT   30   31   24   29                                                  
CONECT   31   32   30                                                       
CONECT   32    6   23   31   56                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38   10                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   32                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

RDKit          3D

56 60  0  0  0  0  0  0  0  0999 V2000
   -3.2672    4.4689    3.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    3.4923    3.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202    2.5349    2.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    2.5195    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.5145    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    0.4983    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280    0.4866    1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    1.5224    2.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    1.5544    3.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    1.9760    2.7226 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7026    0.8688    2.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    1.2247    2.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7438   -0.0705    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -1.0238    1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804    2.2653    2.8669 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8923    2.6832    2.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    3.4823    3.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4169    4.3973    3.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    3.0723    3.6227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5775    4.2472    3.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -0.4755    1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -1.7104    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223   -1.5404   -0.5399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5037   -0.9017   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -1.1179   -1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.3932   -2.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    0.5130   -3.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    1.2262   -4.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    0.7216   -3.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.0085   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    0.1249   -1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -0.5393   -0.5952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3293    5.1009    2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    5.1118    4.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    4.0019    3.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    3.2860    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035    1.5401   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    2.3837    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    1.6117    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -0.5142    2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    0.0888    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.9352    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492    1.8437    3.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    3.4636    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    4.0337    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263    5.0535    4.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    2.7096    4.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    3.9243    3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -2.3447    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -2.2115    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -2.5071   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -1.8229   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.5472   -3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    0.9890   -4.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    1.4266   -3.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369   -1.0779   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0
  7 21  1  0
 27 26  2  0
  6 32  1  0
 26 25  1  0
 25 24  2  0
 23 22  1  0
  8  9  1  0
 22 21  1  0
  3  2  1  0
 23 32  1  0
  2  1  1  0
  7  8  1  0
 27 28  1  0
  8  3  2  0
  7  6  2  0
 32 31  1  0
 31 30  1  0
 24 23  1  0
  4  5  2  0
 24 30  1  0
  5  6  1  0
 30 29  2  0
 10 19  1  0
 19 17  1  0
 17 15  1  0
 15 12  1  0
 12 11  1  0
 11 10  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
  3  4  1  0
 13 14  1  0
 12 13  1  0
 10  9  1  0
  4 36  1  0
  5 37  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  6
 32 56  1  6
 29 55  1  0
 26 53  1  0
 25 52  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 28 54  1  0
 10 38  1  6
 15 43  1  1
 16 44  1  0
 17 45  1  6
 18 46  1  0
 19 47  1  1
 20 48  1  0
 13 40  1  0
 13 41  1  0
 12 39  1  6
 14 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₁₀

Average Mass

448.4240 Da

Monoisotopic Mass

448.13695 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(1S,10S)-14-hydroxy-5-methoxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11,13,15-hexaen-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{[(1S,10S)-14-hydroxy-5-methoxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11,13,15-hexaen-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C2C(O[C@]3([H])C4=C(OC([H])([H])[C@]23[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([H])=C4[H])=C1[H]

InChI Identifier

InChI=1S/C22H24O10/c1-28-13-5-4-11-19-12(10-3-2-9(24)6-14(10)30-19)8-29-20(11)21(13)32-22-18(27)17(26)16(25)15(7-23)31-22/h2-6,12,15-19,22-27H,7-8H2,1H3/t12-,15-,16-,17+,18-,19-,22+/m1/s1

InChI Key

FCZQZZFNWAJFMH-WVROROLUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Crotalaria trichotoma	JEOL database	Shitamoto, J., et al, Chem. Pharm. Bull. 58, 1026 (2010)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.47	ALOGPS
logP	-0.062	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.55	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	147.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.19 m³·mol⁻¹	ChemAxon
Polarizability	43.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Shitamoto, J., et al. (2010). Shitamoto, J., et al, Chem. Pharm. Bull. 58, 1026 (2010). Chem. Pharm. Bull..

Showing NP-Card for 3,4,9-trihydroxypterocarpan,3-methyl, 4-O-beta-D-glucopyranoside (NP0039524)

MOL for NP0039524 ( 3,4,9-trihydroxypterocarpan,3-methyl, 4-O-beta-D-glucopyranoside)

3D MOL for NP0039524 ( 3,4,9-trihydroxypterocarpan,3-methyl, 4-O-beta-D-glucopyranoside)

3D SDF for NP0039524 ( 3,4,9-trihydroxypterocarpan,3-methyl, 4-O-beta-D-glucopyranoside)

3D-SDF for NP0039524 ( 3,4,9-trihydroxypterocarpan,3-methyl, 4-O-beta-D-glucopyranoside)

PDB for NP0039524 ( 3,4,9-trihydroxypterocarpan,3-methyl, 4-O-beta-D-glucopyranoside)

3D PDB for NP0039524 ( 3,4,9-trihydroxypterocarpan,3-methyl, 4-O-beta-D-glucopyranoside)

SMILES for NP0039524 ( 3,4,9-trihydroxypterocarpan,3-methyl, 4-O-beta-D-glucopyranoside)

INCHI for NP0039524 ( 3,4,9-trihydroxypterocarpan,3-methyl, 4-O-beta-D-glucopyranoside)

Structure for NP0039524 ( 3,4,9-trihydroxypterocarpan,3-methyl, 4-O-beta-D-glucopyranoside)

3D Structure for NP0039524 ( 3,4,9-trihydroxypterocarpan,3-methyl, 4-O-beta-D-glucopyranoside)