NP-MRD: Showing NP-Card for isoscutellarein 7-O-(6'''-O-acetyl)-beta-allopyranosyl(1'''-2'')-beta-glu+ (NP0030965)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:11:01 UTC

Updated at

2021-06-29 23:59:16 UTC

NP-MRD ID

NP0030965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isoscutellarein 7-O-(6'''-O-acetyl)-beta-allopyranosyl(1'''-2'')-beta-glu+

Provided By

JEOL Database JEOL Logo

Description

isoscutellarein 7-O-(6'''-O-acetyl)-beta-allopyranosyl(1'''-2'')-beta-glu+ is found in Veronica. isoscutellarein 7-O-(6'''-O-acetyl)-beta-allopyranosyl(1'''-2'')-beta-glu+ was first documented in 2003 (Albach, D. C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100113D          

 78 82  0  0  0  0            999 V2000
   -5.1527   -0.8449   -3.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    0.0527   -2.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    1.0952   -3.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.4745   -1.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    0.3162   -1.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9194    0.9993    0.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7526    1.5438    0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443    2.1533    2.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8524    2.6632    2.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    1.6575    2.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5264    2.3701    3.0022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9289    3.1187    1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    2.5307    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    3.2234   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    2.7065   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    3.4198   -2.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    1.5083   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    0.9358   -3.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    1.4959   -4.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -0.3336   -3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.8871   -2.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -2.1664   -2.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -3.1126   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -4.3256   -2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -4.5977   -3.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -5.7923   -3.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -3.6745   -4.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -2.4606   -4.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -0.3450   -1.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    0.8300   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    1.3505    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    0.6887    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.4810    3.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.8587    4.6464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5762   -0.0338    4.9505 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4039   -0.7260    6.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    0.0458    4.6386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7452   -0.4961    5.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    0.9249    4.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2822    0.0804    4.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709    3.3612    1.8007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2963    4.0187    3.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    2.8808    1.1450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1098    3.9975    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    2.0966   -0.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2092    1.5456   -0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310   -0.4009   -4.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -1.8189   -3.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042   -0.9537   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -0.3698   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    1.0487   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    0.2266    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    1.4421    2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    0.9253    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    3.1364    3.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    4.1544    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    2.9379   -3.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -0.7647   -4.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -2.9143   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -5.0526   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -5.8424   -4.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005   -3.8744   -5.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.7421   -4.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    1.2116    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.6263    5.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.7684    4.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    0.5764    5.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -1.1976    6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -0.7998    3.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -0.8366    6.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.6535    5.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.4571    4.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    4.1126    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    4.1680    3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    2.2615    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036    4.5513    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    2.7862   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    2.3121   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 10  9  1  0  0  0  0
  4  2  1  0  0  0  0
 34 35  1  0  0  0  0
 43 45  1  0  0  0  0
 17 15  1  0  0  0  0
  2  3  2  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 31 30  1  0  0  0  0
 30 17  2  0  0  0  0
 45  6  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 45 46  1  0  0  0  0
 43 44  1  0  0  0  0
 30 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 29  1  0  0  0  0
 41 42  1  0  0  0  0
 18 19  2  0  0  0  0
  6  5  1  0  0  0  0
 22 23  2  0  0  0  0
  8 41  1  0  0  0  0
 23 24  1  0  0  0  0
  5  4  1  0  0  0  0
 24 25  2  0  0  0  0
 41 43  1  0  0  0  0
 25 27  1  0  0  0  0
 11 10  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 10 39  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  0  0  0  0
 13 31  2  0  0  0  0
 39 37  1  0  0  0  0
 37 34  1  0  0  0  0
 13 12  1  0  0  0  0
 34 33  1  0  0  0  0
 15 16  1  0  0  0  0
 33 11  1  0  0  0  0
 35 36  1  0  0  0  0
 31 32  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 42 74  1  0  0  0  0
  8 53  1  1  0  0  0
 45 77  1  6  0  0  0
 46 78  1  0  0  0  0
 43 75  1  1  0  0  0
 44 76  1  0  0  0  0
 41 73  1  6  0  0  0
  6 52  1  1  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 11 55  1  1  0  0  0
 37 69  1  6  0  0  0
 38 70  1  0  0  0  0
 39 71  1  1  0  0  0
 40 72  1  0  0  0  0
 10 54  1  6  0  0  0
 34 65  1  1  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 14 56  1  0  0  0  0
 20 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 26 61  1  0  0  0  0
 16 57  1  0  0  0  0
 36 68  1  0  0  0  0
 32 64  1  0  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
   -5.1527   -0.8449   -3.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    0.0527   -2.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    1.0952   -3.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.4745   -1.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    0.3162   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    0.9993    0.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7526    1.5438    0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443    2.1533    2.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8524    2.6632    2.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    1.6575    2.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5264    2.3701    3.0022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9289    3.1187    1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    2.5307    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    3.2234   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    2.7065   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    3.4198   -2.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    1.5083   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    0.9358   -3.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    1.4959   -4.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -0.3336   -3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.8871   -2.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -2.1664   -2.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -3.1126   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -4.3256   -2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -4.5977   -3.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -5.7923   -3.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -3.6745   -4.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -2.4606   -4.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -0.3450   -1.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    0.8300   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    1.3505    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    0.6887    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.4810    3.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.8587    4.6464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5762   -0.0338    4.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -0.7260    6.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    0.0458    4.6386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7452   -0.4961    5.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    0.9249    4.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2822    0.0804    4.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709    3.3612    1.8007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2963    4.0187    3.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    2.8808    1.1450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1098    3.9975    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    2.0966   -0.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2092    1.5456   -0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310   -0.4009   -4.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -1.8189   -3.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042   -0.9537   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -0.3698   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    1.0487   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    0.2266    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    1.4421    2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    0.9253    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    3.1364    3.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    4.1544    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    2.9379   -3.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -0.7647   -4.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -2.9143   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -5.0526   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -5.8424   -4.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005   -3.8744   -5.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.7421   -4.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    1.2116    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.6263    5.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.7684    4.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    0.5764    5.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -1.1976    6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -0.7998    3.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -0.8366    6.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.6535    5.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.4571    4.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    4.1126    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    4.1680    3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    2.2615    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036    4.5513    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    2.7862   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    2.3121   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 39 40  1  0
 10  9  1  0
  4  2  1  0
 34 35  1  0
 43 45  1  0
 17 15  1  0
  2  3  2  0
 15 14  2  0
 14 13  1  0
 31 30  1  0
 30 17  2  0
 45  6  1  0
  2  1  1  0
  6  7  1  0
  7  8  1  0
 45 46  1  0
 43 44  1  0
 30 29  1  0
 17 18  1  0
 18 20  1  0
 20 21  2  0
 21 29  1  0
 41 42  1  0
 18 19  2  0
  6  5  1  0
 22 23  2  0
  8 41  1  0
 23 24  1  0
  5  4  1  0
 24 25  2  0
 41 43  1  0
 25 27  1  0
 11 10  1  0
 27 28  2  0
 28 22  1  0
 10 39  1  0
 25 26  1  0
 21 22  1  0
 13 31  2  0
 39 37  1  0
 37 34  1  0
 13 12  1  0
 34 33  1  0
 15 16  1  0
 33 11  1  0
 35 36  1  0
 31 32  1  0
  8  9  1  0
 11 12  1  0
 42 74  1  0
  8 53  1  1
 45 77  1  6
 46 78  1  0
 43 75  1  1
 44 76  1  0
 41 73  1  6
  6 52  1  1
  5 50  1  0
  5 51  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 11 55  1  1
 37 69  1  6
 38 70  1  0
 39 71  1  1
 40 72  1  0
 10 54  1  6
 34 65  1  1
 35 66  1  0
 35 67  1  0
 14 56  1  0
 20 58  1  0
 23 59  1  0
 24 60  1  0
 27 62  1  0
 28 63  1  0
 26 61  1  0
 16 57  1  0
 36 68  1  0
 32 64  1  0
M  END


  Mrv1652306202100113D          

 78 82  0  0  0  0            999 V2000
   -5.1527   -0.8449   -3.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    0.0527   -2.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    1.0952   -3.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.4745   -1.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    0.3162   -1.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9194    0.9993    0.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7526    1.5438    0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443    2.1533    2.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8524    2.6632    2.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    1.6575    2.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5264    2.3701    3.0022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9289    3.1187    1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    2.5307    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    3.2234   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    2.7065   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    3.4198   -2.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    1.5083   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    0.9358   -3.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    1.4959   -4.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -0.3336   -3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.8871   -2.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -2.1664   -2.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -3.1126   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -4.3256   -2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -4.5977   -3.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -5.7923   -3.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -3.6745   -4.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -2.4606   -4.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -0.3450   -1.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    0.8300   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    1.3505    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    0.6887    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.4810    3.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.8587    4.6464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5762   -0.0338    4.9505 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4039   -0.7260    6.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    0.0458    4.6386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7452   -0.4961    5.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    0.9249    4.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2822    0.0804    4.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709    3.3612    1.8007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2963    4.0187    3.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    2.8808    1.1450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1098    3.9975    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    2.0966   -0.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2092    1.5456   -0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310   -0.4009   -4.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -1.8189   -3.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042   -0.9537   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -0.3698   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    1.0487   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    0.2266    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    1.4421    2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    0.9253    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    3.1364    3.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    4.1544    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    2.9379   -3.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -0.7647   -4.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -2.9143   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -5.0526   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -5.8424   -4.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005   -3.8744   -5.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.7421   -4.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    1.2116    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.6263    5.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.7684    4.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    0.5764    5.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -1.1976    6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -0.7998    3.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -0.8366    6.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.6535    5.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.4571    4.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    4.1126    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    4.1680    3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    2.2615    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036    4.5513    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    2.7862   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    2.3121   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 10  9  1  0  0  0  0
  4  2  1  0  0  0  0
 34 35  1  0  0  0  0
 43 45  1  0  0  0  0
 17 15  1  0  0  0  0
  2  3  2  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 31 30  1  0  0  0  0
 30 17  2  0  0  0  0
 45  6  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 45 46  1  0  0  0  0
 43 44  1  0  0  0  0
 30 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 29  1  0  0  0  0
 41 42  1  0  0  0  0
 18 19  2  0  0  0  0
  6  5  1  0  0  0  0
 22 23  2  0  0  0  0
  8 41  1  0  0  0  0
 23 24  1  0  0  0  0
  5  4  1  0  0  0  0
 24 25  2  0  0  0  0
 41 43  1  0  0  0  0
 25 27  1  0  0  0  0
 11 10  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 10 39  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  0  0  0  0
 13 31  2  0  0  0  0
 39 37  1  0  0  0  0
 37 34  1  0  0  0  0
 13 12  1  0  0  0  0
 34 33  1  0  0  0  0
 15 16  1  0  0  0  0
 33 11  1  0  0  0  0
 35 36  1  0  0  0  0
 31 32  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 42 74  1  0  0  0  0
  8 53  1  1  0  0  0
 45 77  1  6  0  0  0
 46 78  1  0  0  0  0
 43 75  1  1  0  0  0
 44 76  1  0  0  0  0
 41 73  1  6  0  0  0
  6 52  1  1  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 11 55  1  1  0  0  0
 37 69  1  6  0  0  0
 38 70  1  0  0  0  0
 39 71  1  1  0  0  0
 40 72  1  0  0  0  0
 10 54  1  6  0  0  0
 34 65  1  1  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 14 56  1  0  0  0  0
 20 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 26 61  1  0  0  0  0
 16 57  1  0  0  0  0
 36 68  1  0  0  0  0
 32 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O1)C(O[H])=C(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])=C2O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O17/c1-10(31)41-9-18-21(36)23(38)25(40)28(45-18)46-27-24(39)20(35)17(8-30)44-29(27)43-16-7-14(34)19-13(33)6-15(42-26(19)22(16)37)11-2-4-12(32)5-3-11/h2-7,17-18,20-21,23-25,27-30,32,34-40H,8-9H2,1H3/t17-,18-,20-,21-,23+,24+,25-,27-,28+,29-/m1/s1

> <INCHI_KEY>
WINFSIMEBFWGGD-QQGFXARMSA-N

> <FORMULA>
C29H32O17

> <MOLECULAR_WEIGHT>
652.558

> <EXACT_MASS>
652.16394957

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.971808039207055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-1.1946545166666673

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.757822245127075

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.782160472861664

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922197210854

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
148.60400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
   -5.1527   -0.8449   -3.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    0.0527   -2.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    1.0952   -3.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.4745   -1.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    0.3162   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    0.9993    0.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7526    1.5438    0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443    2.1533    2.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8524    2.6632    2.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    1.6575    2.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5264    2.3701    3.0022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9289    3.1187    1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    2.5307    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    3.2234   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    2.7065   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    3.4198   -2.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    1.5083   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    0.9358   -3.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    1.4959   -4.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -0.3336   -3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.8871   -2.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -2.1664   -2.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -3.1126   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -4.3256   -2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -4.5977   -3.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -5.7923   -3.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -3.6745   -4.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -2.4606   -4.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -0.3450   -1.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    0.8300   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    1.3505    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    0.6887    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.4810    3.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.8587    4.6464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5762   -0.0338    4.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -0.7260    6.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    0.0458    4.6386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7452   -0.4961    5.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    0.9249    4.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2822    0.0804    4.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709    3.3612    1.8007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2963    4.0187    3.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    2.8808    1.1450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1098    3.9975    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    2.0966   -0.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2092    1.5456   -0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310   -0.4009   -4.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -1.8189   -3.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042   -0.9537   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -0.3698   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    1.0487   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    0.2266    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    1.4421    2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    0.9253    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    3.1364    3.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    4.1544    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    2.9379   -3.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -0.7647   -4.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -2.9143   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -5.0526   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -5.8424   -4.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005   -3.8744   -5.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.7421   -4.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    1.2116    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.6263    5.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.7684    4.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    0.5764    5.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -1.1976    6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -0.7998    3.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -0.8366    6.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.6535    5.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.4571    4.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    4.1126    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    4.1680    3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    2.2615    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036    4.5513    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    2.7862   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    2.3121   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 39 40  1  0
 10  9  1  0
  4  2  1  0
 34 35  1  0
 43 45  1  0
 17 15  1  0
  2  3  2  0
 15 14  2  0
 14 13  1  0
 31 30  1  0
 30 17  2  0
 45  6  1  0
  2  1  1  0
  6  7  1  0
  7  8  1  0
 45 46  1  0
 43 44  1  0
 30 29  1  0
 17 18  1  0
 18 20  1  0
 20 21  2  0
 21 29  1  0
 41 42  1  0
 18 19  2  0
  6  5  1  0
 22 23  2  0
  8 41  1  0
 23 24  1  0
  5  4  1  0
 24 25  2  0
 41 43  1  0
 25 27  1  0
 11 10  1  0
 27 28  2  0
 28 22  1  0
 10 39  1  0
 25 26  1  0
 21 22  1  0
 13 31  2  0
 39 37  1  0
 37 34  1  0
 13 12  1  0
 34 33  1  0
 15 16  1  0
 33 11  1  0
 35 36  1  0
 31 32  1  0
  8  9  1  0
 11 12  1  0
 42 74  1  0
  8 53  1  1
 45 77  1  6
 46 78  1  0
 43 75  1  1
 44 76  1  0
 41 73  1  6
  6 52  1  1
  5 50  1  0
  5 51  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 11 55  1  1
 37 69  1  6
 38 70  1  0
 39 71  1  1
 40 72  1  0
 10 54  1  6
 34 65  1  1
 35 66  1  0
 35 67  1  0
 14 56  1  0
 20 58  1  0
 23 59  1  0
 24 60  1  0
 27 62  1  0
 28 63  1  0
 26 61  1  0
 16 57  1  0
 36 68  1  0
 32 64  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.153  -0.845  -3.356  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.050   0.053  -2.884  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.727   1.095  -3.436  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.471  -0.475  -1.770  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.441   0.316  -1.165  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.919   0.999   0.127  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.753   1.544   0.769  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.044   2.153   2.023  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.852   2.663   2.638  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.149   1.658   2.895  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.526   2.370   3.002  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.929   3.119   1.837  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.741   2.531   0.618  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.917   3.223  -0.272  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.673   2.707  -1.541  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.176   3.420  -2.342  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.274   1.508  -1.938  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.036   0.936  -3.267  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.309   1.496  -4.079  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.703  -0.334  -3.583  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.510  -0.887  -2.667  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.206  -2.166  -2.913  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.316  -3.113  -1.881  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.977  -4.326  -2.091  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.539  -4.598  -3.330  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.175  -5.792  -3.491  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.456  -3.675  -4.366  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.793  -2.461  -4.155  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.749  -0.345  -1.414  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.125   0.830  -1.068  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.369   1.351   0.207  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.253   0.689   1.016  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.587   1.481   3.378  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.363   0.859   4.646  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.576  -0.034   4.950  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.404  -0.726   6.184  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.060   0.046   4.639  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.745  -0.496   5.928  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.124   0.925   4.219  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.282   0.080   4.119  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.971   3.361   1.801  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.296   4.019   3.037  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.259   2.881   1.145  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.110   3.998   0.836  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.969   2.097  -0.138  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.209   1.546  -0.597  0.00  0.00           O+0
HETATM   47  H   UNK     0      -5.631  -0.401  -4.233  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.744  -1.819  -3.635  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.904  -0.954  -2.570  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.621  -0.370  -0.922  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.007   1.049  -1.855  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.358   0.227   0.773  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.527   1.442   2.699  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.166   0.925   2.080  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.450   3.136   3.785  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.446   4.154   0.031  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.283   2.938  -3.195  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.496  -0.765  -4.553  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.883  -2.914  -0.903  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.052  -5.053  -1.287  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.519  -5.842  -4.398  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.901  -3.874  -5.336  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.755  -1.742  -4.971  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.348   1.212   1.838  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.308   1.626   5.430  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.725  -0.768   4.151  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.484   0.576   5.008  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.241  -1.198   6.357  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.142  -0.800   3.944  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.589  -0.837   6.303  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.358   1.654   5.005  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.274  -0.457   4.939  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.483   4.113   1.168  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.437   4.168   3.478  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.835   2.261   1.845  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.104   4.551   1.643  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.609   2.786  -0.912  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.816   2.312  -0.653  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6    4   50   51                                             
CONECT    6   45    7    5   52                                             
CONECT    7    6    8                                                       
CONECT    8    7   41    9   53                                             
CONECT    9   10    8                                                       
CONECT   10    9   11   39   54                                             
CONECT   11   10   33   12   55                                             
CONECT   12   13   11                                                       
CONECT   13   14   31   12                                                  
CONECT   14   15   13   56                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   57                                                       
CONECT   17   15   30   18                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   58                                                  
CONECT   21   20   29   22                                                  
CONECT   22   23   28   21                                                  
CONECT   23   22   24   59                                                  
CONECT   24   23   25   60                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   61                                                       
CONECT   27   25   28   62                                                  
CONECT   28   27   22   63                                                  
CONECT   29   30   21                                                       
CONECT   30   31   17   29                                                  
CONECT   31   30   13   32                                                  
CONECT   32   31   64                                                       
CONECT   33   34   11                                                       
CONECT   34   35   37   33   65                                             
CONECT   35   34   36   66   67                                             
CONECT   36   35   68                                                       
CONECT   37   38   39   34   69                                             
CONECT   38   37   70                                                       
CONECT   39   40   10   37   71                                             
CONECT   40   39   72                                                       
CONECT   41   42    8   43   73                                             
CONECT   42   41   74                                                       
CONECT   43   45   44   41   75                                             
CONECT   44   43   76                                                       
CONECT   45   43    6   46   77                                             
CONECT   46   45   78                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   20                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   32                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   35                                                            
CONECT   68   36                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
CONECT   73   41                                                            
CONECT   74   42                                                            
CONECT   75   43                                                            
CONECT   76   44                                                            
CONECT   77   45                                                            
CONECT   78   46                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
   -5.1527   -0.8449   -3.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    0.0527   -2.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    1.0952   -3.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.4745   -1.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    0.3162   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    0.9993    0.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7526    1.5438    0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443    2.1533    2.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8524    2.6632    2.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    1.6575    2.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5264    2.3701    3.0022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9289    3.1187    1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    2.5307    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    3.2234   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    2.7065   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    3.4198   -2.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    1.5083   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    0.9358   -3.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    1.4959   -4.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -0.3336   -3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.8871   -2.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -2.1664   -2.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -3.1126   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -4.3256   -2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -4.5977   -3.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -5.7923   -3.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -3.6745   -4.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -2.4606   -4.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -0.3450   -1.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    0.8300   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    1.3505    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    0.6887    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.4810    3.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.8587    4.6464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5762   -0.0338    4.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -0.7260    6.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    0.0458    4.6386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7452   -0.4961    5.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    0.9249    4.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2822    0.0804    4.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709    3.3612    1.8007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2963    4.0187    3.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    2.8808    1.1450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1098    3.9975    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    2.0966   -0.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2092    1.5456   -0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310   -0.4009   -4.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -1.8189   -3.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042   -0.9537   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -0.3698   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    1.0487   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    0.2266    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    1.4421    2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    0.9253    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    3.1364    3.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    4.1544    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    2.9379   -3.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -0.7647   -4.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -2.9143   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -5.0526   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -5.8424   -4.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005   -3.8744   -5.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.7421   -4.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    1.2116    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.6263    5.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.7684    4.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    0.5764    5.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -1.1976    6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -0.7998    3.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -0.8366    6.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.6535    5.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.4571    4.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    4.1126    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    4.1680    3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    2.2615    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036    4.5513    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    2.7862   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    2.3121   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 39 40  1  0
 10  9  1  0
  4  2  1  0
 34 35  1  0
 43 45  1  0
 17 15  1  0
  2  3  2  0
 15 14  2  0
 14 13  1  0
 31 30  1  0
 30 17  2  0
 45  6  1  0
  2  1  1  0
  6  7  1  0
  7  8  1  0
 45 46  1  0
 43 44  1  0
 30 29  1  0
 17 18  1  0
 18 20  1  0
 20 21  2  0
 21 29  1  0
 41 42  1  0
 18 19  2  0
  6  5  1  0
 22 23  2  0
  8 41  1  0
 23 24  1  0
  5  4  1  0
 24 25  2  0
 41 43  1  0
 25 27  1  0
 11 10  1  0
 27 28  2  0
 28 22  1  0
 10 39  1  0
 25 26  1  0
 21 22  1  0
 13 31  2  0
 39 37  1  0
 37 34  1  0
 13 12  1  0
 34 33  1  0
 15 16  1  0
 33 11  1  0
 35 36  1  0
 31 32  1  0
  8  9  1  0
 11 12  1  0
 42 74  1  0
  8 53  1  1
 45 77  1  6
 46 78  1  0
 43 75  1  1
 44 76  1  0
 41 73  1  6
  6 52  1  1
  5 50  1  0
  5 51  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 11 55  1  1
 37 69  1  6
 38 70  1  0
 39 71  1  1
 40 72  1  0
 10 54  1  6
 34 65  1  1
 35 66  1  0
 35 67  1  0
 14 56  1  0
 20 58  1  0
 23 59  1  0
 24 60  1  0
 27 62  1  0
 28 63  1  0
 26 61  1  0
 16 57  1  0
 36 68  1  0
 32 64  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂O₁₇

Average Mass

652.5580 Da

Monoisotopic Mass

652.16395 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O1)C(O[H])=C(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])=C2O[H]

InChI Identifier

InChI=1S/C29H32O17/c1-10(31)41-9-18-21(36)23(38)25(40)28(45-18)46-27-24(39)20(35)17(8-30)44-29(27)43-16-7-14(34)19-13(33)6-15(42-26(19)22(16)37)11-2-4-12(32)5-3-11/h2-7,17-18,20-21,23-25,27-30,32,34-40H,8-9H2,1H3/t17-,18-,20-,21-,23+,24+,25-,27-,28+,29-/m1/s1

InChI Key

WINFSIMEBFWGGD-QQGFXARMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Veronica	JEOL database	Albach, D. C., et al, Phytochemistry 64, 1295 (2003)

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	ALOGPS
logP	-1.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	271.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	148.6 m³·mol⁻¹	ChemAxon
Polarizability	61.97 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Albach, D. C., et al. (2003). Albach, D. C., et al, Phytochemistry 64, 1295 (2003) . Phytochem..

Showing NP-Card for isoscutellarein 7-O-(6'''-O-acetyl)-beta-allopyranosyl(1'''-2'')-beta-glu+ (NP0030965)

MOL for NP0030965 (isoscutellarein 7-O-(6'''-O-acetyl)-beta-allopyranosyl(1'''-2'')-beta-glu+)

3D MOL for NP0030965 (isoscutellarein 7-O-(6'''-O-acetyl)-beta-allopyranosyl(1'''-2'')-beta-glu+)

3D SDF for NP0030965 (isoscutellarein 7-O-(6'''-O-acetyl)-beta-allopyranosyl(1'''-2'')-beta-glu+)

3D-SDF for NP0030965 (isoscutellarein 7-O-(6'''-O-acetyl)-beta-allopyranosyl(1'''-2'')-beta-glu+)

PDB for NP0030965 (isoscutellarein 7-O-(6'''-O-acetyl)-beta-allopyranosyl(1'''-2'')-beta-glu+)

3D PDB for NP0030965 (isoscutellarein 7-O-(6'''-O-acetyl)-beta-allopyranosyl(1'''-2'')-beta-glu+)

SMILES for NP0030965 (isoscutellarein 7-O-(6'''-O-acetyl)-beta-allopyranosyl(1'''-2'')-beta-glu+)

INCHI for NP0030965 (isoscutellarein 7-O-(6'''-O-acetyl)-beta-allopyranosyl(1'''-2'')-beta-glu+)

Structure for NP0030965 (isoscutellarein 7-O-(6'''-O-acetyl)-beta-allopyranosyl(1'''-2'')-beta-glu+)

3D Structure for NP0030965 (isoscutellarein 7-O-(6'''-O-acetyl)-beta-allopyranosyl(1'''-2'')-beta-glu+)