NP-MRD: Showing NP-Card for 4-[(2s,5s,6r)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2r,5r,6s)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol (NP0250144)

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Record Information

Version

2.0

Created at

2022-09-07 12:54:06 UTC

Updated at

2022-09-07 12:54:06 UTC

NP-MRD ID

NP0250144

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(2s,5s,6r)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2r,5r,6s)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol

Description

Phyllostadimer A belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 4-[(2s,5s,6r)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2r,5r,6s)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol is found in Phyllostachys edulis. Based on a literature review very few articles have been published on Phyllostadimer A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214542D          

 58 63  0  0  1  0            999 V2000
   -1.2790   -3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -5.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -6.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -5.5116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5172   -4.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -4.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -4.2507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4025   -3.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967   -1.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127   -3.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -4.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1730   -4.9035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4744   -4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627   -3.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444   -4.3571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6589   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589   -3.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -4.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8023   -4.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8023   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167   -5.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -5.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -6.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -6.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060   -5.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -5.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -5.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1207   -6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -8.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -9.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -8.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -6.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -6.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459   -7.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -6.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489   -5.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -5.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -5.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -4.2741    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 12 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 30 38  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 24 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  2  0  0  0  0
 42 52  1  0  0  0  0
 23 53  1  0  0  0  0
 53 54  1  0  0  0  0
  8 54  1  0  0  0  0
  5 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -2.7113    0.7549    6.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -0.2360    7.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.9415    6.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -0.6901    5.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980   -1.3532    5.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -1.1755    4.2694 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0938   -0.9867    4.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551   -0.1228    3.3136 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1398    0.1160    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -0.5337    0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -0.4611    0.4000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1480   -1.8736    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -2.8858    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -4.2054    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -5.2759   -0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -5.5260   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -4.4603    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425   -5.7853    0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -3.4862    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -3.7454    1.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -2.6815    1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -2.1718    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610    0.6377    0.8935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0903    1.3712   -0.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0364    0.5112   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    0.9810   -1.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    2.3195   -2.0252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0448    2.6955   -2.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2512    2.2667   -2.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909    2.2300   -4.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    0.9284   -4.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    0.5514   -5.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    1.4660   -6.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    1.0982   -8.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653    2.7931   -6.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992    3.6382   -7.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390    4.9906   -7.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173    3.1422   -5.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166    2.8078   -2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    2.2310   -2.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    2.4995   -0.7998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8499    2.9586   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    2.4004   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    2.8308   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    2.2390   -0.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.2177   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    3.8324    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    4.2621    0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397    4.3931    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    5.3920    1.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    6.0853    2.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    3.9684    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    0.5580    2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3038   -2.3246    6.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -2.5842    7.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018   -1.9006    7.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356   -2.1778    8.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850    0.4732    5.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    1.7021    6.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    0.8931    6.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    0.0659    5.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   -2.1574    3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -0.7497    5.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    0.8316    3.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814    1.2170    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.2606    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -0.2895   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -2.6643   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -4.6251   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -6.3844   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -5.7790    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -5.9947    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014   -3.0967    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -2.2126    2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -1.9340    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7837    0.1331   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    2.8345   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347    3.8281   -2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3425   -0.4800   -6.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642    0.1449   -8.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865    5.3396   -6.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886    5.6085   -7.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303    5.3351   -8.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427    4.1615   -5.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    3.8908   -2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    2.4193   -3.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    3.4476   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.6309   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0250144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(O)[C@H]1CO[C@H]([C@H](CO1)[C@@H]1CO[C@@H](CO[C@@H]1C1=CC(OC)=C(O)C(OC)=C1)C(O)C1=CC=C(O)C(OC)=C1)C1=CC(OC)=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)43)37(45)35-19-57-41(23-13-31(51-3)39(47)32(14-23)52-4)25(17-55-35)26-18-56-36(38(46)22-8-10-28(44)30(12-22)50-2)20-58-42(26)24-15-33(53-5)40(48)34(16-24)54-6/h7-16,25-26,35-38,41-48H,17-20H2,1-6H3/t25-,26+,35-,36+,37?,38?,41+,42-

> <INCHI_KEY>
LXZQSRKEZKPRBC-GMNNXKACSA-N

> <FORMULA>
C42H50O16

> <MOLECULAR_WEIGHT>
810.846

> <EXACT_MASS>
810.30988553

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
81.72261944117176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S,5S,6R)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2R,5R,6S)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol

> <JCHEM_LOGP>
3.253803315333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.387805566531375

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.905790784534673

> <JCHEM_PKA_STRONGEST_BASIC>
-3.512611960929269

> <JCHEM_POLAR_SURFACE_AREA>
213.67999999999995

> <JCHEM_REFRACTIVITY>
207.49239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,5S,6R)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2R,5R,6S)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.387  -5.668   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.054  -6.438   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.054  -7.978   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.280  -8.748   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.280 -10.288   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.614 -11.058   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.614 -12.598   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.947 -10.288   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.832  -8.753   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.961  -7.705   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.484  -7.935   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.351  -6.662   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.683  -5.275   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.551  -4.002   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.883  -2.615   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.750  -1.342   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.086  -4.117   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.954  -2.845   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.755  -5.505   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.290  -5.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.158  -4.348   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.887  -6.777   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.254  -9.268   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.790  -9.153   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.352  -7.720   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.824  -7.266   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.096  -8.133   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.430  -7.363   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.430  -5.823   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.764  -8.133   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.097  -7.363   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.431  -8.133   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.431  -9.673   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.765 -10.443   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      15.097 -10.443   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.097 -11.983   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.764 -12.753   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.764  -9.673   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.211  -9.669   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.082 -10.716   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.560 -10.487   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.692 -11.759   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.360 -13.147   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.493 -14.419   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.161 -15.807   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.293 -17.079   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.957 -14.304   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.090 -15.577   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.289 -12.917   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.753 -12.802   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.886 -14.074   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.156 -11.644   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.691 -10.702   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.220 -11.156   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.054 -11.058   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.387 -10.288   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.387  -8.748   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -3.721  -7.978   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   54                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   12                                                       
CONECT   23   11   24   53                                                  
CONECT   24   23   25   41                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   30                                                       
CONECT   39   27   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   24   42                                                  
CONECT   42   41   43   52                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   42                                                       
CONECT   53   23   54                                                       
CONECT   54   53    8                                                       
CONECT   55    5   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₀O₁₆

Average Mass

810.8460 Da

Monoisotopic Mass

810.30989 Da

IUPAC Name

4-[(2S,5S,6R)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2R,5R,6S)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(O)[C@H]1CO[C@H]([C@H](CO1)[C@@H]1CO[C@@H](CO[C@@H]1C1=CC(OC)=C(O)C(OC)=C1)C(O)C1=CC=C(O)C(OC)=C1)C1=CC(OC)=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)43)37(45)35-19-57-41(23-13-31(51-3)39(47)32(14-23)52-4)25(17-55-35)26-18-56-36(38(46)22-8-10-28(44)30(12-22)50-2)20-58-42(26)24-15-33(53-5)40(48)34(16-24)54-6/h7-16,25-26,35-38,41-48H,17-20H2,1-6H3/t25-,26+,35-,36+,37?,38?,41+,42-

InChI Key

LXZQSRKEZKPRBC-GMNNXKACSA-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
Phyllostachys edulis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Dioxepane
1,4-dioxepane
Monocyclic benzene moiety
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Aromatic alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.25	ChemAxon
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	213.68 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	207.49 m³·mol⁻¹	ChemAxon
Polarizability	81.72 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

C00036197

Chemspider ID

9620620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11445763

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(2s,5s,6r)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2r,5r,6s)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol (NP0250144)

MOL for NP0250144 (4-[(2s,5s,6r)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2r,5r,6s)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol)

3D MOL for NP0250144 (4-[(2s,5s,6r)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2r,5r,6s)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol)

3D SDF for NP0250144 (4-[(2s,5s,6r)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2r,5r,6s)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol)

3D-SDF for NP0250144 (4-[(2s,5s,6r)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2r,5r,6s)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol)

PDB for NP0250144 (4-[(2s,5s,6r)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2r,5r,6s)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol)

3D PDB for NP0250144 (4-[(2s,5s,6r)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2r,5r,6s)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol)

SMILES for NP0250144 (4-[(2s,5s,6r)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2r,5r,6s)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol)

INCHI for NP0250144 (4-[(2s,5s,6r)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2r,5r,6s)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol)

Structure for NP0250144 (4-[(2s,5s,6r)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2r,5r,6s)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol)

3D Structure for NP0250144 (4-[(2s,5s,6r)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2r,5r,6s)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol)