NP-MRD: Showing NP-Card for montahomobisflavan B (NP0027845)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 19:53:31 UTC

Updated at

2021-06-29 23:54:13 UTC

NP-MRD ID

NP0027845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

montahomobisflavan B

Provided By

JEOL Database JEOL Logo

Description

montahomobisflavan B is found in Glycosmis montana and Tripterygium regelii. montahomobisflavan B was first documented in 2005 (Wang, J., et al.). Based on a literature review very few articles have been published on Montahomobisflavan B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121533D          

 79 84  0  0  0  0            999 V2000
    1.9031   -0.9841   -8.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -1.2218   -8.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -1.5477   -7.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -1.7869   -6.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -1.6868   -7.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -2.1299   -5.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -2.2404   -4.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -2.6106   -3.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1015   -2.9994   -2.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -2.0192   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -2.3797   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -1.4489    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -1.9156    0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -0.1310    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    0.9022    0.9825 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5889    0.8406    2.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    0.1580    3.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -0.4657    2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    0.0863    4.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    0.7187    5.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6618    6.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    1.4237    4.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    1.4582    3.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    2.1227    2.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    2.4187    2.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3809    3.3166    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    2.9644    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776    3.7722    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    3.4138   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    4.9198   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    5.6967   -1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850    5.2400   -2.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    5.2994    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    6.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    4.5046    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    3.0815    4.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8611    3.4035    4.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    2.0982    5.1223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8609    0.1995   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    1.4654   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -0.7312   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -0.3367   -1.9812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9012   -1.5637   -2.4341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5973   -2.1383   -1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -2.0130   -4.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -1.6665   -6.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -1.4509   -6.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -0.7554   -9.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -0.1113   -8.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.8771   -8.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -1.4501   -8.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -2.3135   -5.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -3.5361   -3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -3.3887   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -1.2826    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    1.9169    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    0.8074    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   -0.7867    3.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -0.4570    5.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    0.1059    7.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    1.4772    2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    2.0608    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464    4.1554   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    5.3299   -2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848    5.8789   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    4.2080   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    6.9265   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    4.8102    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    4.0023    4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    4.0708    4.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    1.3286    5.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    2.6400    6.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    1.8525    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    0.2561   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    0.2826   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -1.2505   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -2.4637   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -2.1093   -3.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -1.5670   -5.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 41  2  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  2  0  0  0  0
  7 45  2  0  0  0  0
 12 14  1  0  0  0  0
 45 46  1  0  0  0  0
 17 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 23 16  2  0  0  0  0
 23 22  1  0  0  0  0
 11 12  2  0  0  0  0
 46  3  2  0  0  0  0
 14 39  2  0  0  0  0
  3  4  1  0  0  0  0
 39 41  1  0  0  0  0
  4  6  2  0  0  0  0
 23 24  1  0  0  0  0
 22 38  1  0  0  0  0
 38 36  1  0  0  0  0
 36 25  1  0  0  0  0
 25 24  1  0  0  0  0
  6  7  1  0  0  0  0
 36 37  1  0  0  0  0
 10 11  1  0  0  0  0
 25 26  1  0  0  0  0
 43 44  1  0  0  0  0
 17 18  1  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  0  0  0  0
 12 13  1  0  0  0  0
 26 35  2  0  0  0  0
 41 42  1  0  0  0  0
 35 33  1  0  0  0  0
 39 40  1  0  0  0  0
 33 30  2  0  0  0  0
 42 43  1  0  0  0  0
 30 28  1  0  0  0  0
  4  5  1  0  0  0  0
 28 27  2  0  0  0  0
 27 26  1  0  0  0  0
 43  8  1  0  0  0  0
 30 31  1  0  0  0  0
 46 47  1  0  0  0  0
 31 32  1  0  0  0  0
  8  9  1  0  0  0  0
 28 29  1  0  0  0  0
  3  2  1  0  0  0  0
 33 34  1  0  0  0  0
 16 15  1  0  0  0  0
 11 54  1  0  0  0  0
 42 74  1  0  0  0  0
 42 75  1  0  0  0  0
 43 76  1  6  0  0  0
  8 53  1  6  0  0  0
 45 78  1  0  0  0  0
  6 52  1  0  0  0  0
 44 77  1  0  0  0  0
 13 55  1  0  0  0  0
 40 73  1  0  0  0  0
  5 51  1  0  0  0  0
 47 79  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 19 59  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 36 69  1  6  0  0  0
 25 61  1  1  0  0  0
 37 70  1  0  0  0  0
 18 58  1  0  0  0  0
 21 60  1  0  0  0  0
 35 68  1  0  0  0  0
 27 62  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 29 63  1  0  0  0  0
 34 67  1  0  0  0  0
M  END

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
    1.9031   -0.9841   -8.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -1.2218   -8.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -1.5477   -7.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -1.7869   -6.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -1.6868   -7.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -2.1299   -5.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -2.2404   -4.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -2.6106   -3.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1015   -2.9994   -2.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -2.0192   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -2.3797   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -1.4489    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -1.9156    0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -0.1310    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    0.9022    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.8406    2.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    0.1580    3.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -0.4657    2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    0.0863    4.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    0.7187    5.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6618    6.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    1.4237    4.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    1.4582    3.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    2.1227    2.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    2.4187    2.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3809    3.3166    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    2.9644    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776    3.7722    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    3.4138   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    4.9198   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    5.6967   -1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850    5.2400   -2.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    5.2994    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    6.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    4.5046    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    3.0815    4.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8611    3.4035    4.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    2.0982    5.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    0.1995   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    1.4654   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -0.7312   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -0.3367   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -1.5637   -2.4341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5973   -2.1383   -1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -2.0130   -4.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -1.6665   -6.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -1.4509   -6.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -0.7554   -9.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -0.1113   -8.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.8771   -8.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -1.4501   -8.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -2.3135   -5.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -3.5361   -3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -3.3887   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -1.2826    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    1.9169    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    0.8074    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   -0.7867    3.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -0.4570    5.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    0.1059    7.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    1.4772    2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    2.0608    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464    4.1554   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    5.3299   -2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848    5.8789   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    4.2080   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    6.9265   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    4.8102    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    4.0023    4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    4.0708    4.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    1.3286    5.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    2.6400    6.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    1.8525    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    0.2561   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    0.2826   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -1.2505   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -2.4637   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -2.1093   -3.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -1.5670   -5.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 41  2  0
  2  1  1  0
  8  7  1  0
 14 15  1  0
 17 19  2  0
  7 45  2  0
 12 14  1  0
 45 46  1  0
 17 16  1  0
 19 20  1  0
 20 22  2  0
 23 16  2  0
 23 22  1  0
 11 12  2  0
 46  3  2  0
 14 39  2  0
  3  4  1  0
 39 41  1  0
  4  6  2  0
 23 24  1  0
 22 38  1  0
 38 36  1  0
 36 25  1  0
 25 24  1  0
  6  7  1  0
 36 37  1  0
 10 11  1  0
 25 26  1  0
 43 44  1  0
 17 18  1  0
 10  9  1  0
 20 21  1  0
 12 13  1  0
 26 35  2  0
 41 42  1  0
 35 33  1  0
 39 40  1  0
 33 30  2  0
 42 43  1  0
 30 28  1  0
  4  5  1  0
 28 27  2  0
 27 26  1  0
 43  8  1  0
 30 31  1  0
 46 47  1  0
 31 32  1  0
  8  9  1  0
 28 29  1  0
  3  2  1  0
 33 34  1  0
 16 15  1  0
 11 54  1  0
 42 74  1  0
 42 75  1  0
 43 76  1  6
  8 53  1  6
 45 78  1  0
  6 52  1  0
 44 77  1  0
 13 55  1  0
 40 73  1  0
  5 51  1  0
 47 79  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 15 56  1  0
 15 57  1  0
 19 59  1  0
 38 71  1  0
 38 72  1  0
 36 69  1  6
 25 61  1  1
 37 70  1  0
 18 58  1  0
 21 60  1  0
 35 68  1  0
 27 62  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 29 63  1  0
 34 67  1  0
M  END


  Mrv1652306192121533D          

 79 84  0  0  0  0            999 V2000
    1.9031   -0.9841   -8.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -1.2218   -8.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -1.5477   -7.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -1.7869   -6.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -1.6868   -7.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -2.1299   -5.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -2.2404   -4.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -2.6106   -3.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1015   -2.9994   -2.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -2.0192   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -2.3797   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -1.4489    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -1.9156    0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -0.1310    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    0.9022    0.9825 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5889    0.8406    2.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    0.1580    3.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -0.4657    2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    0.0863    4.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    0.7187    5.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6618    6.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    1.4237    4.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    1.4582    3.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    2.1227    2.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    2.4187    2.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3809    3.3166    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    2.9644    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776    3.7722    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    3.4138   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    4.9198   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    5.6967   -1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850    5.2400   -2.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    5.2994    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    6.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    4.5046    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    3.0815    4.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8611    3.4035    4.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    2.0982    5.1223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8609    0.1995   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    1.4654   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -0.7312   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -0.3367   -1.9812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9012   -1.5637   -2.4341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5973   -2.1383   -1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -2.0130   -4.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -1.6665   -6.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -1.4509   -6.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -0.7554   -9.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -0.1113   -8.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.8771   -8.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -1.4501   -8.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -2.3135   -5.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -3.5361   -3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -3.3887   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -1.2826    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    1.9169    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    0.8074    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   -0.7867    3.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -0.4570    5.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    0.1059    7.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    1.4772    2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    2.0608    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464    4.1554   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    5.3299   -2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848    5.8789   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    4.2080   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    6.9265   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    4.8102    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    4.0023    4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    4.0708    4.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    1.3286    5.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    2.6400    6.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    1.8525    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    0.2561   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    0.2826   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -1.2505   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -2.4637   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -2.1093   -3.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -1.5670   -5.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 41  2  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  2  0  0  0  0
  7 45  2  0  0  0  0
 12 14  1  0  0  0  0
 45 46  1  0  0  0  0
 17 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 23 16  2  0  0  0  0
 23 22  1  0  0  0  0
 11 12  2  0  0  0  0
 46  3  2  0  0  0  0
 14 39  2  0  0  0  0
  3  4  1  0  0  0  0
 39 41  1  0  0  0  0
  4  6  2  0  0  0  0
 23 24  1  0  0  0  0
 22 38  1  0  0  0  0
 38 36  1  0  0  0  0
 36 25  1  0  0  0  0
 25 24  1  0  0  0  0
  6  7  1  0  0  0  0
 36 37  1  0  0  0  0
 10 11  1  0  0  0  0
 25 26  1  0  0  0  0
 43 44  1  0  0  0  0
 17 18  1  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  0  0  0  0
 12 13  1  0  0  0  0
 26 35  2  0  0  0  0
 41 42  1  0  0  0  0
 35 33  1  0  0  0  0
 39 40  1  0  0  0  0
 33 30  2  0  0  0  0
 42 43  1  0  0  0  0
 30 28  1  0  0  0  0
  4  5  1  0  0  0  0
 28 27  2  0  0  0  0
 27 26  1  0  0  0  0
 43  8  1  0  0  0  0
 30 31  1  0  0  0  0
 46 47  1  0  0  0  0
 31 32  1  0  0  0  0
  8  9  1  0  0  0  0
 28 29  1  0  0  0  0
  3  2  1  0  0  0  0
 33 34  1  0  0  0  0
 16 15  1  0  0  0  0
 11 54  1  0  0  0  0
 42 74  1  0  0  0  0
 42 75  1  0  0  0  0
 43 76  1  6  0  0  0
  8 53  1  6  0  0  0
 45 78  1  0  0  0  0
  6 52  1  0  0  0  0
 44 77  1  0  0  0  0
 13 55  1  0  0  0  0
 40 73  1  0  0  0  0
  5 51  1  0  0  0  0
 47 79  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 19 59  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 36 69  1  6  0  0  0
 25 61  1  1  0  0  0
 37 70  1  0  0  0  0
 18 58  1  0  0  0  0
 21 60  1  0  0  0  0
 35 68  1  0  0  0  0
 27 62  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 29 63  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1OC([H])([H])[H])[C@@]1([H])OC2=C(C(O[H])=C(C(O[H])=C2[H])C([H])([H])C2=C3O[C@]([H])(C4=C([H])C(O[H])=C(OC([H])([H])[H])C(O[H])=C4[H])[C@@]([H])(O[H])C([H])([H])C3=C(O[H])C([H])=C2O[H])C([H])([H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H32O14/c1-44-32-21(37)3-12(4-22(32)38)29-26(42)9-17-27(46-29)11-20(36)14(28(17)43)7-15-18(34)10-19(35)16-8-25(41)30(47-31(15)16)13-5-23(39)33(45-2)24(40)6-13/h3-6,10-11,25-26,29-30,34-43H,7-9H2,1-2H3/t25-,26-,29+,30+/m0/s1

> <INCHI_KEY>
TYJPPVWEHLOVDX-SRPPIYJJSA-N

> <FORMULA>
C33H32O14

> <MOLECULAR_WEIGHT>
652.605

> <EXACT_MASS>
652.17920571

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
64.99488245242694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-6-{[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
3.3934197103333323

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.343980239862917

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.760814491917196

> <JCHEM_PKA_STRONGEST_BASIC>
-4.819644926728837

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999994

> <JCHEM_REFRACTIVITY>
164.60500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-6-{[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
    1.9031   -0.9841   -8.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -1.2218   -8.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -1.5477   -7.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -1.7869   -6.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -1.6868   -7.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -2.1299   -5.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -2.2404   -4.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -2.6106   -3.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1015   -2.9994   -2.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -2.0192   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -2.3797   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -1.4489    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -1.9156    0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -0.1310    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    0.9022    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.8406    2.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    0.1580    3.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -0.4657    2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    0.0863    4.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    0.7187    5.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6618    6.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    1.4237    4.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    1.4582    3.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    2.1227    2.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    2.4187    2.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3809    3.3166    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    2.9644    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776    3.7722    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    3.4138   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    4.9198   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    5.6967   -1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850    5.2400   -2.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    5.2994    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    6.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    4.5046    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    3.0815    4.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8611    3.4035    4.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    2.0982    5.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    0.1995   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    1.4654   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -0.7312   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -0.3367   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -1.5637   -2.4341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5973   -2.1383   -1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -2.0130   -4.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -1.6665   -6.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -1.4509   -6.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -0.7554   -9.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -0.1113   -8.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.8771   -8.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -1.4501   -8.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -2.3135   -5.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -3.5361   -3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -3.3887   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -1.2826    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    1.9169    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    0.8074    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   -0.7867    3.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -0.4570    5.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    0.1059    7.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    1.4772    2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    2.0608    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464    4.1554   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    5.3299   -2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848    5.8789   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    4.2080   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    6.9265   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    4.8102    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    4.0023    4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    4.0708    4.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    1.3286    5.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    2.6400    6.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    1.8525    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    0.2561   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    0.2826   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -1.2505   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -2.4637   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -2.1093   -3.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -1.5670   -5.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 41  2  0
  2  1  1  0
  8  7  1  0
 14 15  1  0
 17 19  2  0
  7 45  2  0
 12 14  1  0
 45 46  1  0
 17 16  1  0
 19 20  1  0
 20 22  2  0
 23 16  2  0
 23 22  1  0
 11 12  2  0
 46  3  2  0
 14 39  2  0
  3  4  1  0
 39 41  1  0
  4  6  2  0
 23 24  1  0
 22 38  1  0
 38 36  1  0
 36 25  1  0
 25 24  1  0
  6  7  1  0
 36 37  1  0
 10 11  1  0
 25 26  1  0
 43 44  1  0
 17 18  1  0
 10  9  1  0
 20 21  1  0
 12 13  1  0
 26 35  2  0
 41 42  1  0
 35 33  1  0
 39 40  1  0
 33 30  2  0
 42 43  1  0
 30 28  1  0
  4  5  1  0
 28 27  2  0
 27 26  1  0
 43  8  1  0
 30 31  1  0
 46 47  1  0
 31 32  1  0
  8  9  1  0
 28 29  1  0
  3  2  1  0
 33 34  1  0
 16 15  1  0
 11 54  1  0
 42 74  1  0
 42 75  1  0
 43 76  1  6
  8 53  1  6
 45 78  1  0
  6 52  1  0
 44 77  1  0
 13 55  1  0
 40 73  1  0
  5 51  1  0
 47 79  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 15 56  1  0
 15 57  1  0
 19 59  1  0
 38 71  1  0
 38 72  1  0
 36 69  1  6
 25 61  1  1
 37 70  1  0
 18 58  1  0
 21 60  1  0
 35 68  1  0
 27 62  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 29 63  1  0
 34 67  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.903  -0.984  -8.836  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.567  -1.222  -8.414  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.359  -1.548  -7.098  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.987  -1.787  -6.792  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.942  -1.687  -7.771  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.410  -2.130  -5.512  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.479  -2.240  -4.470  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.966  -2.611  -3.071  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.102  -2.999  -2.183  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.668  -2.019  -1.415  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.832  -2.380  -0.744  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.511  -1.449   0.042  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.658  -1.916   0.624  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.050  -0.131   0.181  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.817   0.902   0.983  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.589   0.841   2.483  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.490   0.158   3.315  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.569  -0.466   2.745  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.305   0.086   4.694  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.205   0.719   5.261  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.000   0.662   6.611  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.287   1.424   4.475  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.472   1.458   3.084  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.612   2.123   2.247  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.685   2.419   2.799  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.381   3.317   1.789  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.648   2.964   1.291  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.278   3.772   0.350  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.522   3.414  -0.083  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.653   4.920  -0.130  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.266   5.697  -1.080  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.885   5.240  -2.385  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.420   5.299   0.393  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.814   6.458   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.777   4.505   1.336  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.580   3.082   4.182  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.861   3.404   4.732  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.108   2.098   5.122  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.861   0.200  -0.498  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.340   1.465  -0.453  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.156  -0.731  -1.282  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.117  -0.337  -1.981  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.901  -1.564  -2.434  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.597  -2.138  -1.312  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.875  -2.013  -4.769  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.290  -1.667  -6.065  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.625  -1.451  -6.276  0.00  0.00           O+0
HETATM   48  H   UNK     0       1.873  -0.755  -9.906  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.330  -0.111  -8.332  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.524  -1.877  -8.715  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.443  -1.450  -8.578  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.469  -2.313  -5.341  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.546  -3.536  -3.192  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.224  -3.389  -0.842  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.968  -1.283   1.300  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.598   1.917   0.626  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.886   0.807   0.752  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.157  -0.787   3.453  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.006  -0.457   5.317  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.681   0.106   7.023  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.248   1.477   2.870  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.150   2.061   1.631  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.846   4.155  -0.627  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.804   5.330  -2.537  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.385   5.879  -3.119  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.210   4.208  -2.556  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.464   6.926  -0.558  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.199   4.810   1.708  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.015   4.002   4.131  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.270   4.071   4.151  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.605   1.329   5.447  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.417   2.640   6.025  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.540   1.853   0.420  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.744   0.256  -1.304  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.856   0.283  -2.847  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.684  -1.250  -3.133  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.918  -2.464  -0.692  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.619  -2.109  -3.983  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.101  -1.567  -5.436  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3                                                       
CONECT    3   46    4    2                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   51                                                       
CONECT    6    4    7   52                                                  
CONECT    7    8   45    6                                                  
CONECT    8    7   43    9   53                                             
CONECT    9   10    8                                                       
CONECT   10   41   11    9                                                  
CONECT   11   12   10   54                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   55                                                       
CONECT   14   15   12   39                                                  
CONECT   15   14   16   56   57                                             
CONECT   16   17   23   15                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17   58                                                       
CONECT   19   17   20   59                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   60                                                       
CONECT   22   20   23   38                                                  
CONECT   23   16   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   36   24   26   61                                             
CONECT   26   25   35   27                                                  
CONECT   27   28   26   62                                                  
CONECT   28   30   27   29                                                  
CONECT   29   28   63                                                       
CONECT   30   33   28   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   64   65   66                                             
CONECT   33   35   30   34                                                  
CONECT   34   33   67                                                       
CONECT   35   26   33   68                                                  
CONECT   36   38   25   37   69                                             
CONECT   37   36   70                                                       
CONECT   38   22   36   71   72                                             
CONECT   39   14   41   40                                                  
CONECT   40   39   73                                                       
CONECT   41   10   39   42                                                  
CONECT   42   41   43   74   75                                             
CONECT   43   44   42    8   76                                             
CONECT   44   43   77                                                       
CONECT   45    7   46   78                                                  
CONECT   46   45    3   47                                                  
CONECT   47   46   79                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   21                                                            
CONECT   61   25                                                            
CONECT   62   27                                                            
CONECT   63   29                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
CONECT   72   38                                                            
CONECT   73   40                                                            
CONECT   74   42                                                            
CONECT   75   42                                                            
CONECT   76   43                                                            
CONECT   77   44                                                            
CONECT   78   45                                                            
CONECT   79   47                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

RDKit          3D

79 84  0  0  0  0  0  0  0  0999 V2000
    1.9031   -0.9841   -8.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -1.2218   -8.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -1.5477   -7.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -1.7869   -6.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -1.6868   -7.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -2.1299   -5.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -2.2404   -4.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -2.6106   -3.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1015   -2.9994   -2.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -2.0192   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -2.3797   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -1.4489    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -1.9156    0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -0.1310    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    0.9022    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.8406    2.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    0.1580    3.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -0.4657    2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    0.0863    4.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    0.7187    5.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6618    6.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    1.4237    4.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    1.4582    3.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    2.1227    2.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    2.4187    2.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3809    3.3166    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    2.9644    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776    3.7722    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    3.4138   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    4.9198   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    5.6967   -1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850    5.2400   -2.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    5.2994    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    6.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    4.5046    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    3.0815    4.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8611    3.4035    4.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    2.0982    5.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    0.1995   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    1.4654   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -0.7312   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -0.3367   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -1.5637   -2.4341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5973   -2.1383   -1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -2.0130   -4.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -1.6665   -6.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -1.4509   -6.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -0.7554   -9.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -0.1113   -8.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.8771   -8.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -1.4501   -8.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -2.3135   -5.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -3.5361   -3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -3.3887   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -1.2826    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    1.9169    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    0.8074    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   -0.7867    3.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -0.4570    5.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    0.1059    7.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    1.4772    2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    2.0608    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464    4.1554   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    5.3299   -2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848    5.8789   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    4.2080   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    6.9265   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    4.8102    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    4.0023    4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    4.0708    4.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    1.3286    5.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    2.6400    6.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    1.8525    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    0.2561   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    0.2826   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -1.2505   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -2.4637   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -2.1093   -3.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -1.5670   -5.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 41  2  0
  2  1  1  0
  8  7  1  0
 14 15  1  0
 17 19  2  0
  7 45  2  0
 12 14  1  0
 45 46  1  0
 17 16  1  0
 19 20  1  0
 20 22  2  0
 23 16  2  0
 23 22  1  0
 11 12  2  0
 46  3  2  0
 14 39  2  0
  3  4  1  0
 39 41  1  0
  4  6  2  0
 23 24  1  0
 22 38  1  0
 38 36  1  0
 36 25  1  0
 25 24  1  0
  6  7  1  0
 36 37  1  0
 10 11  1  0
 25 26  1  0
 43 44  1  0
 17 18  1  0
 10  9  1  0
 20 21  1  0
 12 13  1  0
 26 35  2  0
 41 42  1  0
 35 33  1  0
 39 40  1  0
 33 30  2  0
 42 43  1  0
 30 28  1  0
  4  5  1  0
 28 27  2  0
 27 26  1  0
 43  8  1  0
 30 31  1  0
 46 47  1  0
 31 32  1  0
  8  9  1  0
 28 29  1  0
  3  2  1  0
 33 34  1  0
 16 15  1  0
 11 54  1  0
 42 74  1  0
 42 75  1  0
 43 76  1  6
  8 53  1  6
 45 78  1  0
  6 52  1  0
 44 77  1  0
 13 55  1  0
 40 73  1  0
  5 51  1  0
 47 79  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 15 56  1  0
 15 57  1  0
 19 59  1  0
 38 71  1  0
 38 72  1  0
 36 69  1  6
 25 61  1  1
 37 70  1  0
 18 58  1  0
 21 60  1  0
 35 68  1  0
 27 62  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 29 63  1  0
 34 67  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₂O₁₄

Average Mass

652.6050 Da

Monoisotopic Mass

652.17921 Da

IUPAC Name

(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-6-{[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-6-{[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(O[H])=C1OC([H])([H])[H])[C@@]1([H])OC2=C(C(O[H])=C(C(O[H])=C2[H])C([H])([H])C2=C3O[C@]([H])(C4=C([H])C(O[H])=C(OC([H])([H])[H])C(O[H])=C4[H])[C@@]([H])(O[H])C([H])([H])C3=C(O[H])C([H])=C2O[H])C([H])([H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C33H32O14/c1-44-32-21(37)3-12(4-22(32)38)29-26(42)9-17-27(46-29)11-20(36)14(28(17)43)7-15-18(34)10-19(35)16-8-25(41)30(47-31(15)16)13-5-23(39)33(45-2)24(40)6-13/h3-6,10-11,25-26,29-30,34-43H,7-9H2,1-2H3/t25-,26-,29+,30+/m0/s1

InChI Key

TYJPPVWEHLOVDX-SRPPIYJJSA-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
Glycosmis montana	JEOL database	Wang, J., et al, Tetrahedron Letts. 46, 169 (2005)
Tripterygium regelii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Epigallocatechins

Alternative Parents

Substituents

Epigallocatechin
4p-methoxyflavonoid-skeleton
7-hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Resorcinol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Organoheterocyclic compound
Ether
Polyol
Oxacycle
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.34	ALOGPS
logP	3.39	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.76	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	239.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	164.6 m³·mol⁻¹	ChemAxon
Polarizability	64.99 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12176089

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, J., et al. (2005). Wang, J., et al, Tetrahedron Letts. 46, 169 (2005). Tetrahedron Lett.

Showing NP-Card for montahomobisflavan B (NP0027845)

MOL for NP0027845 (montahomobisflavan B)

3D MOL for NP0027845 (montahomobisflavan B)

3D SDF for NP0027845 (montahomobisflavan B)

3D-SDF for NP0027845 (montahomobisflavan B)

PDB for NP0027845 (montahomobisflavan B)

3D PDB for NP0027845 (montahomobisflavan B)

SMILES for NP0027845 (montahomobisflavan B)

INCHI for NP0027845 (montahomobisflavan B)

Structure for NP0027845 (montahomobisflavan B)

3D Structure for NP0027845 (montahomobisflavan B)