NP-MRD: Showing NP-Card for 3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16r,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}propanoic acid (NP0229196)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 09:09:19 UTC

Updated at

2022-09-06 09:09:19 UTC

NP-MRD ID

NP0229196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16r,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}propanoic acid

Description

3-{[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]-C-hydroxycarbonimidoyl}propanoic acid belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. 3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16r,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}propanoic acid is found in Aconitum gigas. Based on a literature review very few articles have been published on 3-{[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]-C-hydroxycarbonimidoyl}propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211092D          

 49 55  0  0  1  0            999 V2000
   -0.4272    1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.5822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0634   -2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623   -2.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -2.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -3.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -4.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -5.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -5.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -4.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -3.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -3.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064   -4.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417   -2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771   -1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1908   -1.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5940   -2.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7448   -0.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3260    0.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5018    0.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3824    0.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.5791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5167   -0.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5644   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.5663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3108   -1.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9548   -1.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6211   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -2.8390    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30  3  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 36 33  1  1  0  0  0
  5 36  1  0  0  0  0
 29 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 44  1  1  0  0  0
 29 45  1  0  0  0  0
 46 45  1  1  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
   -0.6650   -3.0327   -2.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -1.6187   -2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -1.1373   -1.1186 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -0.9262   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.3360    0.7795 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6167    0.4971    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -0.4720    0.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -0.1858    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    0.9800    0.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050   -1.2704    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -2.5725    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -3.5849   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7191   -3.3073   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1553   -2.0171   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520   -0.9978    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802    0.3431    0.3120 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407    0.8714   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490    0.2350   -1.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113    2.2879   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    2.3490   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8984    1.5096    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1202    0.9069    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2526    1.3420    0.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -1.4309    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -1.6328    2.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.7282    1.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8824   -2.2922    2.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405   -3.5678    1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -0.4227    0.9684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1566   -0.5204   -0.5495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1694    0.9404   -0.9300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9176    1.1440   -2.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    1.4722   -0.0441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3078    2.7660    0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    3.7010   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    0.5232    1.0967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4771    1.6325   -0.5706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2234    3.0049   -0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    1.1649   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100    0.3122   -0.8521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8779    0.7087   -1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5744   -0.3182   -1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    0.2920    0.6508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5537   -0.6209    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442    0.1921    1.4899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6839    1.5273    0.8970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1973    1.6397    1.1424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7645    2.6110    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776    3.5606    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -3.6598   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -3.1168   -3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -3.5319   -3.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -0.9680   -3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -1.5141   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.9040   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -0.3069   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    0.8535    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    1.2351    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -2.7856    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620   -4.6096   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4610   -4.0686   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101   -1.7455   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0568   -0.5323   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4475    2.7338    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4005    2.8821   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    2.0690   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    3.3806   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7893    0.5527    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -2.4115    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.2402    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -2.6101    3.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -0.8426    3.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932   -2.4585    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -3.6131    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -4.2947    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -3.9457    2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600   -0.9782   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    1.6336   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    1.4903   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    3.7162   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    4.7110    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    3.6503    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.9768    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    3.2197   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    0.5875   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459    2.0448   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140   -0.7705   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7192   -1.2020   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5925    0.0642   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0982   -0.6319   -2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6352    0.0135    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4345   -1.4316    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -1.0074    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.3471    2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399    2.3188    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4153    1.7992    2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2867    3.0514    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9390    4.2509    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509    4.0769    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
  5 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 26  1  1
 29 45  1  0
 45 44  1  0
 44 43  1  0
 43 47  1  0
 47 48  1  0
 48 49  1  0
 47 46  1  0
 46 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 37 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 31 30  1  0
 30  3  1  0
 36  5  1  0
 15 10  1  0
 36 29  1  0
 30 29  1  0
 46 45  1  0
 40 43  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  4 55  1  0
  4 56  1  0
  6 57  1  0
  6 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  6
 28 74  1  0
 28 75  1  0
 28 76  1  0
 45 94  1  1
 44 92  1  0
 44 93  1  0
 43 91  1  6
 47 96  1  1
 49 97  1  0
 49 98  1  0
 49 99  1  0
 46 95  1  1
 38 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  6
 42 88  1  0
 42 89  1  0
 42 90  1  0
 32 78  1  0
 33 79  1  6
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  1
 30 77  1  1
M  END


  Mrv1652309062211092D          

 49 55  0  0  1  0            999 V2000
   -0.4272    1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.5822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0634   -2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623   -2.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -2.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -3.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -4.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -5.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -5.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -4.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -3.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -3.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064   -4.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417   -2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771   -1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1908   -1.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5940   -2.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7448   -0.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3260    0.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5018    0.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3824    0.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.5791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5167   -0.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5644   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.5663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3108   -1.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9548   -1.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6211   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -2.8390    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30  3  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 36 33  1  1  0  0  0
  5 36  1  0  0  0  0
 29 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 44  1  1  0  0  0
 29 45  1  0  0  0  0
 46 45  1  1  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC(=O)C3=CC=CC=C3N=C(O)CCC(O)=O)CC[C@@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C36H50N2O11/c1-6-38-17-33(18-49-31(42)19-9-7-8-10-22(19)37-25(39)11-12-26(40)41)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)38)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H,37,39)(H,40,41)/t20-,21-,23+,24-,27-,28+,29-,30+,32+,33+,34-,35+,36-/m1/s1

> <INCHI_KEY>
CBLCGZHNLSSEEU-CQYQDAFJSA-N

> <FORMULA>
C36H50N2O11

> <MOLECULAR_WEIGHT>
686.799

> <EXACT_MASS>
686.341460438

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.37168220347951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methoxy}carbonyl)phenyl]-C-hydroxycarbonimidoyl}propanoic acid

> <JCHEM_LOGP>
-1.956956725158915

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.101126545889068

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.151769108394867

> <JCHEM_PKA_STRONGEST_BASIC>
9.679588976412953

> <JCHEM_POLAR_SURFACE_AREA>
176.80999999999995

> <JCHEM_REFRACTIVITY>
176.64839999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methoxy}carbonyl)phenyl]-C-hydroxycarbonimidoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.797   3.191   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.972   1.571   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.182  -0.180   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.230  -1.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.555  -2.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.985  -3.837   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.543  -5.328   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.062  -5.582   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.041  -4.393   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.602  -7.024   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.623  -8.213   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.162  -9.655   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.681  -9.908   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.660  -8.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.121  -7.278   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -7.100  -6.089   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -8.619  -6.343   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.159  -7.785   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.598  -5.154   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.058  -3.712   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.037  -2.523   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.497  -1.081   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -11.556  -2.777   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.123  -4.494   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.379  -4.926   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.976  -5.375   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.727  -7.021   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.467   0.070   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.475   1.700   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.584  -0.564   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.937   0.394   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.634   0.406   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.447   1.235   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.431  -0.725   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.291   0.589   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.759  -4.618   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.295  -5.300   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24   36                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    5   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   36   45                                             
CONECT   30   29    3   31                                                  
CONECT   31   30   32   33   37                                             
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33    5   29                                                  
CONECT   37   31   38   39   46                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   29   46                                                  
CONECT   46   45   37   47                                                  
CONECT   47   46   43   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
3-{[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]-C-hydroxycarbonimidoyl}propanoate	Generator

Chemical Formula

C₃₆H₅₀N₂O₁₁

Average Mass

686.7990 Da

Monoisotopic Mass

686.34146 Da

IUPAC Name

3-{[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methoxy}carbonyl)phenyl]-C-hydroxycarbonimidoyl}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC(=O)C3=CC=CC=C3N=C(O)CCC(O)=O)CC[C@@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C36H50N2O11/c1-6-38-17-33(18-49-31(42)19-9-7-8-10-22(19)37-25(39)11-12-26(40)41)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)38)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H,37,39)(H,40,41)/t20-,21-,23+,24-,27-,28+,29-,30+,32+,33+,34-,35+,36-/m1/s1

InChI Key

CBLCGZHNLSSEEU-CQYQDAFJSA-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
Aconitum gigas	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Piperidine
Benzenoid
Cyclic alcohol
Tertiary alcohol
1,2-diol
Amino acid or derivatives
Amino acid
1,2-aminoalcohol
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Ether
Propargyl-type 1,3-dipolar organic compound
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid
Azacycle
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic 1,3-dipolar compound
Organic oxide
Amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
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	-2	ChemAxon
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	9.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.81 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	176.65 m³·mol⁻¹	ChemAxon
Polarizability	73.37 Å³	ChemAxon
Number of Rings	7	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

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

162907611

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16r,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}propanoic acid (NP0229196)

MOL for NP0229196 (3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16r,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}propanoic acid)

3D MOL for NP0229196 (3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16r,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}propanoic acid)

3D SDF for NP0229196 (3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16r,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}propanoic acid)

3D-SDF for NP0229196 (3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16r,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}propanoic acid)

PDB for NP0229196 (3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16r,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}propanoic acid)

3D PDB for NP0229196 (3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16r,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}propanoic acid)

SMILES for NP0229196 (3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16r,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}propanoic acid)

INCHI for NP0229196 (3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16r,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}propanoic acid)

Structure for NP0229196 (3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16r,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}propanoic acid)

3D Structure for NP0229196 (3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16r,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}propanoic acid)