NP-MRD: Showing NP-Card for 10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate (NP0216081)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 15:54:41 UTC

Updated at

2022-09-05 15:54:41 UTC

NP-MRD ID

NP0216081

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate

Description

Veratroylzygadenine belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids. 10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate is found in Veratrum album, Veratrum dahuricum, Veratrum maackii and Veratrum nigrum. Veratroylzygadenine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513032D          

 47 54  0  0  0  0            999 V2000
   -5.3044   -3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -2.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -4.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -2.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -1.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    2.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    2.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -0.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179   -1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777   -2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811   -1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271    1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -0.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.3235    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  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
 16 17  1  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 30 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 17 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 14 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

 98105  0  0  0  0  0  0  0  0999 V2000
    9.8573    2.8538   -2.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887    2.0229   -1.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    1.5092   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6107    1.7938   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197    1.2676   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7233    0.4622    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -0.0985    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555   -0.8293    2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    0.1153    0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.4161    1.4300 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2753    0.6061    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -0.1312    2.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.1941    1.8399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6089   -1.8237    2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007   -2.2064    1.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0371   -3.3105    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813   -2.7848   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -1.7155   -0.2589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2083   -0.6418    0.4948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7191    0.5047    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    0.2900   -0.7258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0583    0.0577   -0.2105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6975    1.4241    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076    1.3355    0.5569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7469    2.5174    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0494    2.6218    1.0259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2024    2.9411    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3359    1.2934    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1624    0.2294    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6895    0.1081    0.3321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3719   -0.5223   -1.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7975    0.3014   -2.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -1.7271   -1.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -0.8526   -1.0416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3668   -0.9581   -2.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1584   -1.9002   -3.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -1.6110   -2.3452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4205   -1.6513   -3.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -0.8956   -1.4284 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0853   -0.4243   -2.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -0.4440   -0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -1.2794    0.4788 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1472   -1.9785   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182    0.1946    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1126    0.6998   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4172    0.4390    0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7845   -0.3642    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8238    2.8963   -3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0307    2.5320   -3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6479    3.8926   -2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190    2.4198   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    1.4742   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -1.0550    2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.2097    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.2606    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    0.5655    3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -0.5739    3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -2.8235    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -1.9451    3.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -1.1789    2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -2.5385    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -3.9989    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -3.9282    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680   -3.6453   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -2.4149   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -2.0560    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    0.5117    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    1.4941    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    1.1981   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533   -0.3738    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430    2.0676   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486    1.9224    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979    2.6899   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194    3.3891    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0296    3.4464    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8267    2.8481   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6173    3.9684    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0359    2.2122    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146    1.0451    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3473    1.2417    2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7725    0.4520   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5808   -0.7171    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012   -0.6255    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -0.4090   -3.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7583    0.7904   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247    1.0176   -2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998   -2.4872   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   -1.8929   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -0.0020   -2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -2.3578   -3.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -2.6908   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -0.9921   -4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    0.0405   -2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -1.5159   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2038   -0.4396    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096   -1.4109    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8936   -0.3668    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4050    0.0253    2.3763 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
  5  6  2  0
  6 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 39  1  0
 39 40  1  6
 39 21  1  0
 21 20  1  0
 20 19  1  0
 19 41  1  6
 41 42  1  0
 42 43  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  1
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 45  3  1  0
 42 10  1  0
 34 22  1  0
 19 13  1  0
 30 24  1  0
 42 15  1  0
 19 18  1  0
 37 39  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  5 52  1  0
 44 95  1  0
 47 96  1  0
 47 97  1  0
 47 98  1  0
 10 53  1  1
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  1
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  1
 40 93  1  0
 21 69  1  6
 20 67  1  0
 20 68  1  0
 43 94  1  0
 22 70  1  1
 23 71  1  0
 23 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  1
 27 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  1
 32 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 34 88  1  1
 35 89  1  6
 36 90  1  0
 37 91  1  1
 38 92  1  0
M  END


  Mrv1533004161513032D          

 47 54  0  0  0  0            999 V2000
   -5.3044   -3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -2.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -4.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -2.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -1.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    2.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    2.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -0.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179   -1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777   -2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811   -1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271    1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -0.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.3235    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  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
 16 17  1  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 30 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 17 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 14 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216081

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C(=O)OC1CCC2(C)C3CCC4C5(O)C(CC24OC13O)C1CN2CC(C)CCC2C(C)(O)C1C(O)C5O

> <INCHI_IDENTIFIER>
InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3

> <INCHI_KEY>
LQZYJVWXEFXUJG-UHFFFAOYSA-N

> <FORMULA>
C36H51NO10

> <MOLECULAR_WEIGHT>
657.801

> <EXACT_MASS>
657.351296846

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.01709147195695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.7991635026666666

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.778747519554393

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.885208204929075

> <JCHEM_PKA_STRONGEST_BASIC>
7.971230928842596

> <JCHEM_POLAR_SURFACE_AREA>
158.38

> <JCHEM_REFRACTIVITY>
169.41810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -9.902  -6.710   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.413  -5.249   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.904  -4.942   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.415  -3.482   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.906  -3.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.886  -4.328   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.374  -5.789   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.883  -6.096   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.372  -7.556   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.881  -7.863   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.376  -4.021   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.356  -5.175   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.888  -2.561   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.379  -2.254   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.220  -3.293   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.297  -2.909   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.626  -1.328   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.958  -2.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.319  -0.032   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.394   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.818   2.068   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.923   1.013   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.424   1.325   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.568   2.605   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.289   2.600   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.617   3.986   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.825   2.488   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.689   3.763   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.496   1.103   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.632  -0.172   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.303  -1.558   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.839  -1.669   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.511  -3.055   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.047  -3.166   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.718  -4.552   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.911  -1.892   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.240  -0.506   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.704  -0.395   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.032   0.991   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.394   1.711   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.197   2.522   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.096  -0.060   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.965  -1.140   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.462  -0.587   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.716  -1.725   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.730  -0.868   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.183   0.604   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   46                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   44                                             
CONECT   18   17                                                            
CONECT   19   17   20   46                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   24   25   42                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   39                                                  
CONECT   30   29   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   32   39                                                  
CONECT   39   38   29   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   30   23   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   17   22   45                                             
CONECT   45   44   46                                                       
CONECT   46   45   14   19   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Value	Source
10,12,13,14,23-Pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoic acid	Generator
10,12,13,14,23-Pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosan-22-yl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₆H₅₁NO₁₀

Average Mass

657.8010 Da

Monoisotopic Mass

657.35130 Da

IUPAC Name

10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate

Traditional Name

10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C(=O)OC1CCC2(C)C3CCC4C5(O)C(CC24OC13O)C1CN2CC(C)CCC2C(C)(O)C1C(O)C5O

InChI Identifier

InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3

InChI Key

LQZYJVWXEFXUJG-UHFFFAOYSA-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
Veratrum album	LOTUS Database	35616633
Veratrum dahuricum	LOTUS Database	35616633
Veratrum maackii	LOTUS Database	35616633
Veratrum nigrum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Cerveratrum-type alkaloids

Alternative Parents

Substituents

Cerveratrum-type alkaloid
Azasteroid
M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Quinolizidine
Dimethoxybenzene
O-dimethoxybenzene
Benzoic acid or derivatives
Alkaloid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Oxepane
Alkyl aryl ether
Benzenoid
Piperidine
Monocyclic benzene moiety
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Tertiary aliphatic amine
1,2-aminoalcohol
Carboxylic acid ester
Hemiacetal
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Alcohol
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
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	1.93	ALOGPS
logP	1.8	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	10.89	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	169.42 m³·mol⁻¹	ChemAxon
Polarizability	72.02 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

5171637

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate (NP0216081)

MOL for NP0216081 (10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

3D MOL for NP0216081 (10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

3D SDF for NP0216081 (10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

3D-SDF for NP0216081 (10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

PDB for NP0216081 (10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

3D PDB for NP0216081 (10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

SMILES for NP0216081 (10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

INCHI for NP0216081 (10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

Structure for NP0216081 (10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

3D Structure for NP0216081 (10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)