NP-MRD: Showing NP-Card for (1s,2s,5s,6s,9s,10s,13r,15s,16s,20s,23s,24s,25r,26r,27s)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 3,4-dimethoxybenzoate (NP0285370)

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Record Information

Version

2.0

Created at

2022-09-09 13:31:16 UTC

Updated at

2022-09-09 13:31:17 UTC

NP-MRD ID

NP0285370

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5s,6s,9s,10s,13r,15s,16s,20s,23s,24s,25r,26r,27s)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 3,4-dimethoxybenzoate

Description

(1S,2S,5S,6S,9S,10S,13R,15S,16S,20S,23S,24S,25R,26R,27S)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]Heptacosan-9-yl 3,4-dimethoxybenzoate 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,5s,6s,9s,10s,13r,15s,16s,20s,23s,24s,25r,26r,27s)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 3,4-dimethoxybenzoate is found in Veratrum oblongum. Based on a literature review very few articles have been published on (1S,2S,5S,6S,9S,10S,13R,15S,16S,20S,23S,24S,25R,26R,27S)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]Heptacosan-9-yl 3,4-dimethoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215312D          

 48 55  0  0  1  0            999 V2000
   -4.2210   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -3.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -1.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.3934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5188   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -0.2451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1469    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    0.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2926    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.5797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4911    0.7415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0210    1.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797    0.0138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3187   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.3015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8634   -1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.5091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7060    0.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -0.0136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0928   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.7687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305   -1.5239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5190   -2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5665   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1779   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533   -0.0683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9648    0.6594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7490    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    1.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    0.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7517    1.4146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1876    2.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    1.4419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5386    2.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -2.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -3.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089   -4.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519   -4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 18 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 10 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  1  0  0  0
 21 28  1  0  0  0  0
 28 29  1  1  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  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 30  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  6  0  0  0
 40 37  1  6  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  1  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

101108  0  0  0  0  0  0  0  0999 V2000
   11.9221    0.9672    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8211    0.3471   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5420    0.7607    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3367    1.7443    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0499    2.1268    1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    1.5757    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022    2.0267    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5488    2.9726    2.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275    1.7241    0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    1.5182    0.6515 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7098    1.9046   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9122    0.1838   -0.7312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6481   -0.1712   -2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -0.5837   -0.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8197   -1.9784    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -2.5193   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.5780   -0.2569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7100   -1.7950    0.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1034   -1.9866    2.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -0.4676    0.8117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4162    0.5544    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -0.2129    0.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3303   -0.4519    1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.2321    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.1580    0.9802 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6576   -0.6088    1.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -0.3918   -0.0070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4393    0.8296    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610    0.6049    0.7441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4223    1.8201    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310    2.5995   -0.1231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0865    3.8026   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1068    1.7535   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4037    0.3234   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5314   -2.7508   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4902   -2.7542   -1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0446   -3.4236    1.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4387    0.1985   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792   -0.7903   -1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5642   -1.3761   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9449    0.6661    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8350    0.6804    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258    2.0819    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    2.2198    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7362    2.1954    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -0.0334   -2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8825   -2.0364   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620   -2.0467   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  6 45  1  0
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 48101  1  0
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 40 93  1  1
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 42 95  1  0
 43 96  1  6
 44 97  1  0
M  END


  Mrv1652309092215312D          

 48 55  0  0  1  0            999 V2000
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   -4.3471   -3.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1871   -1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7750   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -1.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5188   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1356    0.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2926    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.5797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4911    0.7415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0210    1.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797    0.0138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3187   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.3015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8634   -1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.5091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7060    0.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -0.0136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0928   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.7687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305   -1.5239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5190   -2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5665   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1779   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533   -0.0683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9648    0.6594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7490    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    1.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    0.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7517    1.4146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1876    2.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    1.4419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5386    2.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -2.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -3.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089   -4.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519   -4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 18 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 10 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  1  0  0  0
 21 28  1  0  0  0  0
 28 29  1  1  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  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 30  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  6  0  0  0
 40 37  1  6  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  1  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285370

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(O)[C@@H](C[C@]24OC[C@]13O)[C@@H]1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5O

> <INCHI_IDENTIFIER>
InChI=1S/C37H53NO10/c1-19-6-11-27-34(3,42)29-21(17-38(27)16-19)22-15-36-26(37(22,44)31(40)30(29)39)10-9-25-33(36,2)13-12-28(35(25,43)18-47-36)48-32(41)20-7-8-23(45-4)24(14-20)46-5/h7-8,14,19,21-22,25-31,39-40,42-44H,6,9-13,15-18H2,1-5H3/t19-,21-,22-,25-,26+,27-,28-,29+,30+,31-,33-,34+,35+,36+,37-/m0/s1

> <INCHI_KEY>
XPDKTLXWJFTMIC-BILFOFRJSA-N

> <FORMULA>
C37H53NO10

> <MOLECULAR_WEIGHT>
671.828

> <EXACT_MASS>
671.366946911

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.71414669018318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,9S,10S,13R,15S,16S,20S,23S,24S,25R,26R,27S)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0^{2,13}.0^{5,10}.0^{6,13}.0^{16,25}.0^{18,23}]heptacosan-9-yl 3,4-dimethoxybenzoate

> <JCHEM_LOGP>
1.3368649790000007

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.058845789465718

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.503739630375083

> <JCHEM_PKA_STRONGEST_BASIC>
7.971748562131657

> <JCHEM_POLAR_SURFACE_AREA>
158.38

> <JCHEM_REFRACTIVITY>
174.0775

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,9S,10S,13R,15S,16S,20S,23S,24S,25R,26R,27S)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0^{2,13}.0^{5,10}.0^{6,13}.0^{16,25}.0^{18,23}]heptacosan-9-yl 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.879  -8.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.115  -6.868   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.914  -5.903   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.150  -4.381   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.949  -3.416   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.514  -3.973   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.313  -3.009   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.549  -1.487   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.878  -3.566   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.677  -2.601   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.968  -3.054   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.382  -2.074   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.743  -0.458   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.141   1.030   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.253   0.220   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.546   1.759   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.027   2.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.149   1.082   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.650   1.384   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.773   2.650   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.375   0.026   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.328  -1.117   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.845  -0.563   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.612  -1.892   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.148  -2.064   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.763  -0.950   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.318   0.486   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.915  -0.025   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.640  -1.384   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       9.179  -1.435   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.904  -2.793   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.444  -2.845   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.169  -4.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.257  -1.537   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.532  -0.179   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.993  -0.128   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.268   1.231   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.731   1.709   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.051   2.756   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.728   1.282   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.003   2.641   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.817   3.948   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.464   2.692   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.739   4.050   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.278  -5.495   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.479  -6.460   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.243  -7.982   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.444  -8.947   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   23                                             
CONECT   14   13                                                            
CONECT   15   13   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21   43                                             
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   13   24                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   10   15   27                                             
CONECT   27   26                                                            
CONECT   28   21   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   30   37                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   28   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   19   44                                                  
CONECT   44   43                                                            
CONECT   45    6   46                                                       
CONECT   46   45    3   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,5S,6S,9S,10S,13R,15S,16S,20S,23S,24S,25R,26R,27S)-1,10,24,26,27-Pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0,.0,.0,.0,.0,]heptacosan-9-yl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₇H₅₃NO₁₀

Average Mass

671.8280 Da

Monoisotopic Mass

671.36695 Da

IUPAC Name

(1S,2S,5S,6S,9S,10S,13R,15S,16S,20S,23S,24S,25R,26R,27S)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0^{2,13}.0^{5,10}.0^{6,13}.0^{16,25}.0^{18,23}]heptacosan-9-yl 3,4-dimethoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(O)[C@@H](C[C@]24OC[C@]13O)[C@@H]1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5O

InChI Identifier

InChI=1S/C37H53NO10/c1-19-6-11-27-34(3,42)29-21(17-38(27)16-19)22-15-36-26(37(22,44)31(40)30(29)39)10-9-25-33(36,2)13-12-28(35(25,43)18-47-36)48-32(41)20-7-8-23(45-4)24(14-20)46-5/h7-8,14,19,21-22,25-31,39-40,42-44H,6,9-13,15-18H2,1-5H3/t19-,21-,22-,25-,26+,27-,28-,29+,30+,31-,33-,34+,35+,36+,37-/m0/s1

InChI Key

XPDKTLXWJFTMIC-BILFOFRJSA-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 oblongum	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
Alkaloid or derivatives
Benzoic acid or derivatives
Methoxybenzene
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Piperidine
Tertiary alcohol
Cyclic alcohol
Amino acid or derivatives
Tertiary aliphatic amine
1,2-aminoalcohol
Tertiary amine
Carboxylic acid ester
Secondary alcohol
Ether
Dialkyl ether
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Oxacycle
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Alcohol
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	1.34	ChemAxon
pKa (Strongest Acidic)	12.5	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	174.08 m³·mol⁻¹	ChemAxon
Polarizability	73.71 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

162972808

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,5s,6s,9s,10s,13r,15s,16s,20s,23s,24s,25r,26r,27s)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 3,4-dimethoxybenzoate (NP0285370)

MOL for NP0285370 ((1s,2s,5s,6s,9s,10s,13r,15s,16s,20s,23s,24s,25r,26r,27s)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 3,4-dimethoxybenzoate)

3D MOL for NP0285370 ((1s,2s,5s,6s,9s,10s,13r,15s,16s,20s,23s,24s,25r,26r,27s)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 3,4-dimethoxybenzoate)

3D SDF for NP0285370 ((1s,2s,5s,6s,9s,10s,13r,15s,16s,20s,23s,24s,25r,26r,27s)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 3,4-dimethoxybenzoate)

3D-SDF for NP0285370 ((1s,2s,5s,6s,9s,10s,13r,15s,16s,20s,23s,24s,25r,26r,27s)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 3,4-dimethoxybenzoate)

PDB for NP0285370 ((1s,2s,5s,6s,9s,10s,13r,15s,16s,20s,23s,24s,25r,26r,27s)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 3,4-dimethoxybenzoate)

3D PDB for NP0285370 ((1s,2s,5s,6s,9s,10s,13r,15s,16s,20s,23s,24s,25r,26r,27s)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 3,4-dimethoxybenzoate)

SMILES for NP0285370 ((1s,2s,5s,6s,9s,10s,13r,15s,16s,20s,23s,24s,25r,26r,27s)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 3,4-dimethoxybenzoate)

INCHI for NP0285370 ((1s,2s,5s,6s,9s,10s,13r,15s,16s,20s,23s,24s,25r,26r,27s)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 3,4-dimethoxybenzoate)

Structure for NP0285370 ((1s,2s,5s,6s,9s,10s,13r,15s,16s,20s,23s,24s,25r,26r,27s)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 3,4-dimethoxybenzoate)

3D Structure for NP0285370 ((1s,2s,5s,6s,9s,10s,13r,15s,16s,20s,23s,24s,25r,26r,27s)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 3,4-dimethoxybenzoate)