NP-MRD: Showing NP-Card for (1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23s,25r)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate (NP0182296)

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Record Information

Version

2.0

Created at

2022-09-03 20:57:08 UTC

Updated at

2022-09-03 20:57:08 UTC

NP-MRD ID

NP0182296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23s,25r)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate

Description

Verussurine 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. (1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23s,25r)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-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 nigrum. (1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23s,25r)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate was first documented in 1998 (PMID: 9834162). Based on a literature review very few articles have been published on Verussurine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032222572D          

 57 64  0  0  1  0            999 V2000
    0.6590    5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    4.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    4.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    3.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    2.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    3.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    2.5035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9932    2.4637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4397    3.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    1.7302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9243    1.0364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3018    0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -0.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7050   -1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    0.9568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1948    1.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9147    2.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    2.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    1.0762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4881    0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    0.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2790    0.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    0.6108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7481    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    0.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2587    0.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -1.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0355    0.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002    1.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    0.4109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6614   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    1.1737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5333    1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    2.2335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4105    3.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    3.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    4.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.6970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7227    1.8098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2797    2.5057    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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  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  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  6  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 12 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 34 43  1  0  0  0  0
 30 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 26 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 28 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 50 55  1  0  0  0  0
 55 26  1  1  0  0  0
 55 56  1  0  0  0  0
 24 56  1  0  0  0  0
  8 56  1  0  0  0  0
 56 57  1  1  0  0  0
M  END

     RDKit          3D

118125  0  0  0  0  0  0  0  0999 V2000
   -3.5608    5.9262   -3.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362    4.8921   -2.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    3.8770   -2.6640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2944    4.5763   -2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    2.7517   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016    2.7462   -0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    1.6607   -1.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.5119   -0.9555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6705   -0.5408   -1.9505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7207    0.0552   -2.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -1.8053   -1.3335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5055   -1.8199    0.0837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7510   -3.2400    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -3.3754    0.6253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -4.3550    1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -5.3457    1.0130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2951   -6.0590    2.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7185   -4.6275    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018   -3.9180   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828   -3.5315   -0.7169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5318   -2.1257   -1.3507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0130   -2.1693   -2.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667   -1.2050   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -1.5049   -0.1217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2667   -1.8788    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -0.6528    1.3792 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5232   -0.5321    0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    0.2004    1.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9656    1.2400    0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -0.6878    1.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8879    0.0151    1.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -0.3209    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -1.3465   -0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1009    0.3904    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600    1.5226    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6533    2.1667    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5512    1.7267   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602    2.3630   -0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1534    3.5235    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1998    0.5867   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    0.0919   -2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8168   -1.0391   -2.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0047   -0.0523   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -1.1850    2.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -1.5424    3.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -0.4379    2.7078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1805   -0.1925    3.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.7697    2.3419 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1643    1.9490    1.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    1.6918    1.6222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7534    2.8471    0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    3.8220    1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178    5.0588    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    3.6194    2.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    0.3809    1.1347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9279    0.0405   -0.2594 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2363    0.2244   -1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    5.7902   -4.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    5.7759   -4.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    6.9519   -3.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    5.4321   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    4.3727   -2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    3.4720   -3.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196    5.6322   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    4.5336   -3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    4.0404   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    0.6621   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -0.7579   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586    0.3763   -2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -2.6974   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -1.1594    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -3.4585    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834   -3.9159   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667   -3.8191    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937   -4.8719    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815   -6.1122    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3695   -5.3113    3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3057   -6.4168    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232   -6.8579    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4271   -5.4024   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2633   -3.9214    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7741   -3.0567   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1600   -4.5919   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740   -4.1651   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537   -1.3848   -3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -2.0461   -3.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558   -3.1569   -3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436   -1.1256   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3135   -2.7837    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    1.0012   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206   -1.5882    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071    1.9261    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9515    3.0685    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9640    3.3862    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6233    4.4344   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2386    3.7235   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7384   -1.1060   -3.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7006   -0.9459   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7038    1.0013    3.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    2.4107    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42100  1  0
 42101  1  0
 43102  1  0
M  END


  Mrv1652309032222572D          

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   -4.9002    1.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1940   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6614   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5333    1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
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 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 30 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 26 46  1  0  0  0  0
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 46 48  1  0  0  0  0
 28 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 50 55  1  0  0  0  0
 55 26  1  1  0  0  0
 55 56  1  0  0  0  0
 24 56  1  0  0  0  0
  8 56  1  0  0  0  0
 56 57  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0182296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H](C[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)C1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H61NO13/c1-9-22(3)37(47)56-36-34(46)33-25(20-44-19-21(2)10-13-31(44)40(33,6)49)26-18-41-35(42(26,36)50)29(54-23(4)45)17-30-39(41,5)15-14-32(43(30,51)57-41)55-38(48)24-11-12-27(52-7)28(16-24)53-8/h11-12,16,21-22,25-26,29-36,46,49-51H,9-10,13-15,17-20H2,1-8H3/t21-,22?,25-,26-,29+,30-,31-,32-,33+,34+,35+,36-,39-,40+,41+,42-,43-/m0/s1

> <INCHI_KEY>
MHQPNCBMPCWYOY-BXFKSJAZSA-N

> <FORMULA>
C43H61NO13

> <MOLECULAR_WEIGHT>
799.955

> <EXACT_MASS>
799.414291028

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
85.89928412874066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl 3,4-dimethoxybenzoate

> <JCHEM_LOGP>
3.2438657376666646

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.025573220861759

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.883058139343468

> <JCHEM_PKA_STRONGEST_BASIC>
7.971227670188105

> <JCHEM_POLAR_SURFACE_AREA>
190.74999999999997

> <JCHEM_REFRACTIVITY>
202.83219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       1.230  10.150   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.935   8.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.101   7.486   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.437   7.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.806   6.117   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.973   4.822   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.344   6.042   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.049   4.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.587   4.599   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.421   5.894   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.292   3.230   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.459   1.935   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.163   0.565   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       7.702   0.491   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.406  -0.878   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.945  -0.952   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.649  -2.322   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.778   0.342   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.073   1.712   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.535   1.786   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.830   3.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.174   3.907   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.958   4.690   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.920   2.009   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.778   0.928   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.309   1.574   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.521   0.167   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.343   1.140   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.396   2.679   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.719   0.297   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.216   0.656   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.276  -0.461   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.838  -1.938   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.774  -0.102   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.833  -1.220   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.331  -0.861   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.769   0.616   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -11.266   0.975   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -12.326  -0.143   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.709   1.733   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.147   3.209   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.087   4.327   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.211   1.374   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.897  -1.043   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.362  -0.852   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.022   0.767   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.235  -0.123   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.063   2.191   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.996   3.725   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.461   4.169   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.766   5.679   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.389   6.698   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.848   6.207   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.029   8.098   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.662   3.168   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.216   3.378   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.389   4.677   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   56                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   21                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20   11   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   12   25   56                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   46   55                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30   48                                             
CONECT   29   28                                                            
CONECT   30   28   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   34                                                       
CONECT   44   30   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   26   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   28   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   50   26   56                                                  
CONECT   56   55   24    8   57                                             
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₁NO₁₃

Average Mass

799.9550 Da

Monoisotopic Mass

799.41429 Da

IUPAC Name

(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl 3,4-dimethoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H](C[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)C1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C43H61NO13/c1-9-22(3)37(47)56-36-34(46)33-25(20-44-19-21(2)10-13-31(44)40(33,6)49)26-18-41-35(42(26,36)50)29(54-23(4)45)17-30-39(41,5)15-14-32(43(30,51)57-41)55-38(48)24-11-12-27(52-7)28(16-24)53-8/h11-12,16,21-22,25-26,29-36,46,49-51H,9-10,13-15,17-20H2,1-8H3/t21-,22?,25-,26-,29+,30-,31-,32-,33+,34+,35+,36-,39-,40+,41+,42-,43-/m0/s1

InChI Key

MHQPNCBMPCWYOY-BXFKSJAZSA-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 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
P-methoxybenzoic acid or derivatives
M-methoxybenzoic acid or derivatives
Quinolizidine
Benzoate ester
Dimethoxybenzene
O-dimethoxybenzene
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Alkaloid or derivatives
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Alkyl aryl ether
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Piperidine
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Amino acid or derivatives
1,2-aminoalcohol
Hemiacetal
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Azacycle
Ether
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Carbonyl group
Amine
Alcohol
Organonitrogen compound
Organic oxygen compound
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	3.24	ChemAxon
pKa (Strongest Acidic)	10.88	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	190.75 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	202.83 m³·mol⁻¹	ChemAxon
Polarizability	85.9 Å³	ChemAxon
Number of Rings	8	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

C00029219

Chemspider ID

10282415

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21672144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tezuka Y, Kikuchi T, Zhao W, Chen J, Guo Y: (+)-Verussurine, a new steroidal alkaloid from the roots and rhizomes of veratrum nigrum var. ussuriense and structure revision of (+)-verabenzoamine1. J Nat Prod. 1998 Nov;61(11):1397-9. doi: 10.1021/np9800811. [PubMed:9834162 ]
LOTUS database [Link]

MOL for NP0182296 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23s,25r)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-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 NP0182296 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23s,25r)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-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 NP0182296 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23s,25r)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-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 NP0182296 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23s,25r)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-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 NP0182296 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23s,25r)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-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 NP0182296 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23s,25r)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-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 NP0182296 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23s,25r)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-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 NP0182296 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23s,25r)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-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 NP0182296 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23s,25r)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)