NP-MRD: Showing NP-Card for [(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17s,18s)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl]methyl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (NP0280861)

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Record Information

Version

2.0

Created at

2022-09-09 06:53:17 UTC

Updated at

2022-09-09 06:53:17 UTC

NP-MRD ID

NP0280861

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17s,18s)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl]methyl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

Description

Zaliline 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. [(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17s,18s)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl]methyl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is found in Delphinium semibarbatum. Based on a literature review very few articles have been published on Zaliline.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092208532D          

 48 55  0  0  1  0            999 V2000
    5.8993    2.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    2.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.9854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9767    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    2.3390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2671    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.5380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9124    0.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466    0.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.1274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5622    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9528    1.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0989    0.5523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4555   -0.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5277    1.0075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2814    0.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -0.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1780    2.2151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7407    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.3283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
  7 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
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 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  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  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 42 41  1  6  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 48 45  1  1  0  0  0
 14 48  1  0  0  0  0
 20 48  1  0  0  0  0
M  END

     RDKit          3D

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    2.9958    1.2581    1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
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 42 86  1  6
 40 85  1  0
 21 73  1  0
 21 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  6
 36 82  1  0
 36 83  1  0
 36 84  1  0
 19 71  1  0
 19 72  1  0
 18 69  1  0
 18 70  1  0
 15 65  1  1
 17 66  1  0
 17 67  1  0
 17 68  1  0
M  END


  Mrv1652309092208532D          

 48 55  0  0  1  0            999 V2000
    5.8993    2.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    2.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.9854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9767    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    2.3390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2671    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.5380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9124    0.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466    0.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.1274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5622    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9528    1.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0989    0.5523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4555   -0.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    1.0075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2814    0.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -0.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    0.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -0.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -2.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -2.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -0.1281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759   -0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    1.1810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3610    2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    1.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    1.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.3856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1971    2.5531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1899    3.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.2151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7407    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.3283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
  7 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  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  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 42 41  1  6  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 48 45  1  1  0  0  0
 14 48  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280861

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@H]2[C@]33[C@@H]1N=C(O)[C@]2(COC(=O)C1=CC=CC=C1N1C(=O)C[C@H](C)C1=O)CC[C@@H]3OC

> <INCHI_IDENTIFIER>
InChI=1S/C35H44N2O11/c1-16-12-23(38)37(28(16)39)20-9-7-6-8-17(20)29(40)48-15-32-11-10-22(45-3)34-19-13-18-21(44-2)14-33(42,24(19)25(18)46-4)35(43,27(47-5)26(32)34)30(34)36-31(32)41/h6-9,16,18-19,21-22,24-27,30,42-43H,10-15H2,1-5H3,(H,36,41)/t16-,18+,19+,21-,22-,24+,25-,26+,27-,30-,32-,33+,34-,35+/m0/s1

> <INCHI_KEY>
WSFIYJSHRVUTRA-MTGFEDCLSA-N

> <FORMULA>
C35H44N2O11

> <MOLECULAR_WEIGHT>
668.74

> <EXACT_MASS>
668.294510245

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.89377759055284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17S,18S)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-11-en-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

> <JCHEM_LOGP>
0.16143998699999818

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.228645054008927

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.552847227167542

> <JCHEM_PKA_STRONGEST_BASIC>
2.1669323644120295

> <JCHEM_POLAR_SURFACE_AREA>
173.64999999999998

> <JCHEM_REFRACTIVITY>
166.3169

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17S,18S)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-11-en-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

> <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      11.012   5.518   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.193   4.157   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.624   3.706   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.423   4.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.869   4.366   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.099   5.974   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.052   2.871   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.303   1.578   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.487   0.229   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.007  -0.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.192   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.649   0.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.183   1.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.645   2.606   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.918   1.031   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.584  -0.520   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.261  -2.110   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.884  -0.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.390   0.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.985   1.881   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.525   1.085   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.348  -0.298   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.888  -0.278   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.641   1.065   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.674  -1.602   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.922  -2.946   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.708  -4.269   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.248  -4.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.001  -2.906   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.214  -1.583   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -5.967  -0.239   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -7.497  -0.059   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.542  -1.190   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.798   1.452   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.454   2.205   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.274   3.734   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.323   1.160   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.980   1.913   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.365   3.341   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.275   3.489   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       1.449   4.628   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       3.007   4.453   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.101   4.766   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.088   6.398   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.199   4.135   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.383   5.520   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.592   7.178   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.344   2.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   43                                             
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8    3   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15   42   48                                             
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   39   48                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   31   38                                                  
CONECT   38   37                                                            
CONECT   39   20   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   14   43                                                  
CONECT   43   42    5   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   14   20                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄N₂O₁₁

Average Mass

668.7400 Da

Monoisotopic Mass

668.29451 Da

IUPAC Name

[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17S,18S)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-11-en-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@H]2[C@]33[C@@H]1N=C(O)[C@]2(COC(=O)C1=CC=CC=C1N1C(=O)C[C@H](C)C1=O)CC[C@@H]3OC

InChI Identifier

InChI=1S/C35H44N2O11/c1-16-12-23(38)37(28(16)39)20-9-7-6-8-17(20)29(40)48-15-32-11-10-22(45-3)34-19-13-18-21(44-2)14-33(42,24(19)25(18)46-4)35(43,27(47-5)26(32)34)30(34)36-31(32)41/h6-9,16,18-19,21-22,24-27,30,42-43H,10-15H2,1-5H3,(H,36,41)/t16-,18+,19+,21-,22-,24+,25-,26+,27-,30-,32-,33+,34-,35+/m0/s1

InChI Key

WSFIYJSHRVUTRA-MTGFEDCLSA-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
Delphinium semibarbatum	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
Acylaminobenzoic acid or derivatives
1-phenylpyrrolidine
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Caprolactam
Delta-lactam
Azepane
Piperidinone
Carboxylic acid imide, n-substituted
Monocyclic benzene moiety
Piperidine
Benzenoid
Pyrrolidone
2-pyrrolidone
Cyclic alcohol
Dicarboximide
Pyrrole
Pyrrolidine
Carboxylic acid imide
Tertiary alcohol
Lactam
Carboxamide group
Carboxylic acid ester
1,2-diol
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carbonyl group
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.16	ChemAxon
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	2.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	173.65 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	166.32 m³·mol⁻¹	ChemAxon
Polarizability	68.89 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

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

101631702

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17s,18s)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl]methyl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (NP0280861)

MOL for NP0280861 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17s,18s)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl]methyl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

3D MOL for NP0280861 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17s,18s)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl]methyl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

3D SDF for NP0280861 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17s,18s)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl]methyl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

3D-SDF for NP0280861 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17s,18s)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl]methyl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

PDB for NP0280861 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17s,18s)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl]methyl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

3D PDB for NP0280861 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17s,18s)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl]methyl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

SMILES for NP0280861 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17s,18s)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl]methyl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

INCHI for NP0280861 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17s,18s)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl]methyl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

Structure for NP0280861 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17s,18s)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl]methyl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)

3D Structure for NP0280861 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17s,18s)-8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl]methyl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate)