NP-MRD: Showing NP-Card for (2'r,3s)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(1e)-2-[(2'r,3r)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2'h-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2'h-3,3'-spirobi[[1]benzofuran]-2-one (NP0237192)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 20:15:53 UTC

Updated at

2022-09-06 20:15:53 UTC

NP-MRD ID

NP0237192

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2'r,3s)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(1e)-2-[(2'r,3r)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2'h-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2'h-3,3'-spirobi[[1]benzofuran]-2-one

Description

Gloriosaol A belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (2'r,3s)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(1e)-2-[(2'r,3r)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2'h-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2'h-3,3'-spirobi[[1]benzofuran]-2-one is found in Yucca gloriosa. Based on a literature review very few articles have been published on Gloriosaol A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062222152D          

 60 69  0  0  1  0            999 V2000
    0.7657    4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    2.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    2.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -1.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -2.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -1.9382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3330   -2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438   -3.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373   -3.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -0.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    0.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -1.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -2.1518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3823   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -3.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -3.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451   -5.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -4.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -3.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    3.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    3.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    2.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1552    2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    2.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    3.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427    1.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    0.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    1.3993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4095    1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -0.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  2  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 41  1  6  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 44 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 43 53  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 54 60  1  0  0  0  0
M  END

     RDKit          3D

 90 99  0  0  0  0  0  0  0  0999 V2000
   -5.4455   -2.9195    4.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -3.6628    3.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -2.9694    2.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -2.5172    3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -2.7580    4.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -1.8328    2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -1.5708    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -0.8241    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.0567    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    0.7726    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    1.0166    2.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    1.6071    3.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    1.8225    5.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    1.9848    3.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    1.7504    2.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    1.1585    1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    1.1524    0.6414 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2084    1.6649    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    1.7573    1.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    2.0597    2.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -0.1747    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -1.3454    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -1.4188    2.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -2.4616   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -2.4033   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -3.5384   -2.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -1.2153   -2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -0.0917   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.1908   -1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877    2.0500   -0.5229 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7423    3.1790   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455    2.9544   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    3.9534   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    5.2040   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774    6.1816   -1.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    5.4871   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    4.4434   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514   -2.0348    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -2.7097    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -3.1199    0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182   -2.7108   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077   -2.9213   -1.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468   -1.9247   -0.7779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9557   -2.3469   -2.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -3.1798   -2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -3.8043   -1.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -3.3782   -3.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -2.7861   -4.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -3.0176   -6.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -1.9531   -4.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -1.7525   -2.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -0.9446   -2.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -0.5797   -1.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2314    0.5472   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    0.8662   -2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    1.9963   -2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    2.8611   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    3.9908   -0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    2.5451   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803    1.4343   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018   -2.6901    3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -1.9538    4.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577   -3.4276    5.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -3.2535    5.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -1.5511    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -1.0725   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842    0.4295   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    0.7722    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    1.5613    5.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    2.4511    4.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -2.2722    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240   -3.4168    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -3.4663   -3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -1.2009   -3.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466    2.4638   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472    1.9669   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8297    3.7608   -1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990    6.2977   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    6.4806    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    4.6403    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -4.3965   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -4.0294   -4.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381   -2.5749   -6.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901   -1.4753   -5.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -0.3769   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    0.2242   -3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508    2.2269   -2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    4.5974   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    3.2184    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    1.2463    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 30  1  0
 30 29  1  0
 29 28  1  0
 28 27  2  0
 27 25  1  0
 25 26  1  0
 25 24  2  0
 24 22  1  0
 22 23  1  0
 22 21  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 17 18  1  1
 18 19  2  0
 18 20  1  0
  7 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 41  1  1
 43 53  1  0
 53 52  1  0
 52 51  1  0
 51 50  2  0
 50 48  1  0
 48 49  1  0
 48 47  2  0
 47 45  1  0
 45 46  1  0
 45 44  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  2  0
 39  3  1  0
 44 43  1  0
 60 54  1  0
 16 10  1  0
 21 17  1  0
 37 31  1  0
 43 38  1  0
 44 51  1  0
 20 15  1  0
 21 28  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  5 64  1  0
  6 65  1  0
  8 66  1  0
  9 67  1  0
 11 68  1  0
 13 69  1  0
 14 70  1  0
 30 75  1  1
 27 74  1  0
 26 73  1  0
 24 72  1  0
 23 71  1  0
 32 76  1  0
 33 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 53 85  1  1
 50 84  1  0
 49 83  1  0
 47 82  1  0
 46 81  1  0
 55 86  1  0
 56 87  1  0
 58 88  1  0
 59 89  1  0
 60 90  1  0
M  END


  Mrv1652309062222152D          

 60 69  0  0  1  0            999 V2000
    0.7657    4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    2.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    2.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -1.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -2.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -1.9382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3330   -2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438   -3.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373   -3.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -0.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    0.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -1.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -2.1518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3823   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -3.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -3.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451   -5.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -4.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -3.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    3.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    3.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    2.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1552    2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    2.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    3.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427    1.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    0.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    1.3993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4095    1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -0.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  2  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 41  1  6  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 44 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 43 53  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 54 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237192

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(C=CC2=CC(O)=CC3=C2[C@@]2([C@H](OC4=CC(O)=CC(O)=C24)C2=CC=C(O)C=C2)C(=O)O3)C2=C1OC(=O)[C@@]21[C@H](OC2=CC(O)=CC(O)=C12)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H30O15/c1-56-38-30(53)13-22(35-39(38)60-43(55)45(35)37-29(52)15-27(50)18-33(37)58-41(45)20-6-10-24(47)11-7-20)3-2-21-12-25(48)16-31-34(21)44(42(54)59-31)36-28(51)14-26(49)17-32(36)57-40(44)19-4-8-23(46)9-5-19/h2-18,40-41,46-53H,1H3/b3-2+/t40-,41-,44-,45+/m1/s1

> <INCHI_KEY>
GOKWLJPUFBDARA-FWAKVYINSA-N

> <FORMULA>
C45H30O15

> <MOLECULAR_WEIGHT>
810.72

> <EXACT_MASS>
810.158470266

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
77.420705214364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(E)-2-[(2'R,3R)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-one

> <JCHEM_LOGP>
6.857961741666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.541252372484571

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.078622420221976

> <JCHEM_PKA_STRONGEST_BASIC>
-5.424712415029924

> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999994

> <JCHEM_REFRACTIVITY>
210.03459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(E)-2-[(2'R,3R)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2'H-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2'H-3,3'-spirobi[[1]benzofuran]-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.429   7.778   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.012   7.028   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.669   5.525   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.237   4.279   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.685   5.128   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.390   2.873   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.921   2.712   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.063   1.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.798  -0.424   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.645  -1.847   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.183  -1.766   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.022  -3.058   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.525  -3.651   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.323  -4.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.785  -4.511   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.946  -3.219   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.541  -3.618   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.622  -5.156   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.762  -5.741   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.816  -5.708   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.461  -2.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.736  -1.111   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.674  -0.929   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.495   0.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.943   0.962   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.562   1.663   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.139  -0.007   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.898  -1.528   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.867  -2.725   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.029  -4.017   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.580  -5.454   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.101  -5.695   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.653  -7.133   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.684  -8.330   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.191  -9.853   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.163  -8.089   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.611  -6.651   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.827   3.957   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.200   5.364   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.345   6.395   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.678   5.625   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.961   6.494   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.358   4.118   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.890   4.279   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.795   5.525   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.419   7.396   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.326   5.364   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.953   3.957   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.533   3.710   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.048   2.712   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.516   2.873   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.372   1.842   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.038   2.612   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.631   1.986   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.385   2.891   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.022   2.264   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.183   0.733   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.360  -0.438   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.063  -0.172   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.470   0.454   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   38                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   10   17                                                  
CONECT   17   16   18   21   30                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   15                                                       
CONECT   21   17   22   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   21   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   17   31                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38    7   39   43                                                  
CONECT   39   38    3   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   38   44   53                                             
CONECT   44   43   45   51                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   44   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   43   54                                                  
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   54                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₃₀O₁₅

Average Mass

810.7200 Da

Monoisotopic Mass

810.15847 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=CC2=CC(O)=CC3=C2[C@@]2([C@H](OC4=CC(O)=CC(O)=C24)C2=CC=C(O)C=C2)C(=O)O3)C2=C1OC(=O)[C@@]21[C@H](OC2=CC(O)=CC(O)=C12)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C45H30O15/c1-56-38-30(53)13-22(35-39(38)60-43(55)45(35)37-29(52)15-27(50)18-33(37)58-41(45)20-6-10-24(47)11-7-20)3-2-21-12-25(48)16-31-34(21)44(42(54)59-31)36-28(51)14-26(49)17-32(36)57-40(44)19-4-8-23(46)9-5-19/h2-18,40-41,46-53H,1H3/b3-2+/t40-,41-,44-,45+/m1/s1

InChI Key

GOKWLJPUFBDARA-FWAKVYINSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Yucca gloriosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Stilbene
Coumaran
Benzofuran
Styrene
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

102380005

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2'r,3s)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(1e)-2-[(2'r,3r)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2'h-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2'h-3,3'-spirobi[[1]benzofuran]-2-one (NP0237192)

MOL for NP0237192 ((2'r,3s)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(1e)-2-[(2'r,3r)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2'h-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2'h-3,3'-spirobi[[1]benzofuran]-2-one)

3D MOL for NP0237192 ((2'r,3s)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(1e)-2-[(2'r,3r)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2'h-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2'h-3,3'-spirobi[[1]benzofuran]-2-one)

3D SDF for NP0237192 ((2'r,3s)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(1e)-2-[(2'r,3r)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2'h-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2'h-3,3'-spirobi[[1]benzofuran]-2-one)

3D-SDF for NP0237192 ((2'r,3s)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(1e)-2-[(2'r,3r)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2'h-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2'h-3,3'-spirobi[[1]benzofuran]-2-one)

PDB for NP0237192 ((2'r,3s)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(1e)-2-[(2'r,3r)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2'h-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2'h-3,3'-spirobi[[1]benzofuran]-2-one)

3D PDB for NP0237192 ((2'r,3s)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(1e)-2-[(2'r,3r)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2'h-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2'h-3,3'-spirobi[[1]benzofuran]-2-one)

SMILES for NP0237192 ((2'r,3s)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(1e)-2-[(2'r,3r)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2'h-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2'h-3,3'-spirobi[[1]benzofuran]-2-one)

INCHI for NP0237192 ((2'r,3s)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(1e)-2-[(2'r,3r)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2'h-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2'h-3,3'-spirobi[[1]benzofuran]-2-one)

Structure for NP0237192 ((2'r,3s)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(1e)-2-[(2'r,3r)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2'h-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2'h-3,3'-spirobi[[1]benzofuran]-2-one)

3D Structure for NP0237192 ((2'r,3s)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(1e)-2-[(2'r,3r)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxo-2'h-3,3'-spirobi[[1]benzofuran]-4-yl]ethenyl]-2'h-3,3'-spirobi[[1]benzofuran]-2-one)