NP-MRD: Showing NP-Card for Lyconesidine C (NP0024073)

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Record Information

Version

2.0

Created at

2021-06-19 16:33:23 UTC

Updated at

2021-06-29 23:46:54 UTC

NP-MRD ID

NP0024073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lyconesidine C

Provided By

JEOL Database JEOL Logo

Description

Lyconesidine C is found in Lycopodium chinense and Lycopodium chinese. Lyconesidine C was first documented in 2002 (Hirasawa, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118333D          

 75 79  0  0  0  0            999 V2000
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   -2.7562   -1.3105    8.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -0.8404    7.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    0.2871    7.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    0.6925    6.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -0.0136    5.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    0.4313    3.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    0.4669    2.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    0.9132    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.2172    1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    0.9052    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
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   -2.7562   -1.3105    8.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
 27 26  1  0
  4  5  2  0
  5  6  1  0
 34 35  1  0
 26 25  1  0
  3  2  1  0
  2  1  1  0
 18 13  1  0
 20 21  1  0
 36 73  1  0
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 22 56  1  0
 22 57  1  0
 20 52  1  1
 19 50  1  0
 19 51  1  0
 18 49  1  6
 32 71  1  6
 29 65  1  0
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 30 68  1  0
 27 63  1  0
 27 64  1  0
 24 58  1  6
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 13 45  1  6
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  8 43  1  0
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 33 72  1  0
  4 40  1  0
  5 41  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
M  END


  Mrv1652306192118333D          

 75 79  0  0  0  0            999 V2000
   -2.6614   -0.5968    9.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -1.3105    8.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -0.8404    7.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    0.2871    7.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    0.6925    6.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -0.0136    5.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    0.4313    3.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    0.4669    2.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    0.9132    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.2172    1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    0.9052    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    1.2479   -0.8857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7280   -0.0610   -1.6066 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9248   -0.6091   -1.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -1.5785   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   -1.9892    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -2.0514    0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    0.1038   -3.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3096    0.8541   -3.4497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2721    2.3522   -3.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4462    3.0691   -3.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    3.0193   -3.5220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3722    2.2112   -3.2150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6913    2.0716   -1.6907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9462    3.4453   -1.0430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0366    4.2028   -1.7969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7973    4.2288   -3.3081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5003    2.9101   -3.8988 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7338    2.1141   -4.0256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4995    0.7471   -4.6620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4313   -0.0324   -3.9090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1533    0.8093   -3.8465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4538   -1.1553    4.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -1.5722    6.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -2.6732    6.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -3.4681    5.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -0.6080   10.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -1.1035   10.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329    0.4273    9.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    0.8740    8.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    1.5731    6.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    0.7551    4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    0.1730    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.8545   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -0.7832   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -2.3890   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -2.7703    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -1.1329    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -0.9061   -3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1632    0.3894   -2.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.4877   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    2.9940   -4.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    4.1313   -3.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    2.6341   -3.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680    3.2115   -4.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    4.0094   -3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    1.5293   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    3.3264    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    4.0384   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    5.2295   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074    3.7385   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    4.6762   -3.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    4.9201   -3.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    1.9717   -3.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    2.6557   -4.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.8747   -5.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    0.1777   -4.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.9770   -4.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -0.2933   -2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    0.9485   -4.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -1.7171    4.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -3.8880    4.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -2.8988    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -4.3039    5.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0  0  0  0
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 13 12  1  0  0  0  0
 23 22  1  1  0  0  0
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 14 15  1  0  0  0  0
 29 28  1  0  0  0  0
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 11  9  1  0  0  0  0
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 20 19  1  0  0  0  0
  9 10  2  0  0  0  0
 28 27  1  0  0  0  0
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 19 18  1  0  0  0  0
  7  6  1  0  0  0  0
 23 24  1  0  0  0  0
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 18 32  1  0  0  0  0
 33 34  1  0  0  0  0
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 33 72  1  0  0  0  0
  4 40  1  0  0  0  0
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  1 37  1  0  0  0  0
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 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1[H])C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]34N(C([H])([H])C([H])([H])C([H])([H])[C@]13[H])C([H])([H])C([H])([H])C([H])([H])[C@]24[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO6/c1-18-15-21-22-7-5-13-30-14-6-8-23(29(22,30)17-18)28(27(21)35-19(2)31)36-26(32)12-10-20-9-11-24(33-3)25(16-20)34-4/h9-12,16,18,21-23,27-28H,5-8,13-15,17H2,1-4H3/b12-10+/t18-,21-,22-,23-,27-,28-,29-/m1/s1

> <INCHI_KEY>
YXTDBFCJIWOCAS-JDQGBRNGSA-N

> <FORMULA>
C29H39NO6

> <MOLECULAR_WEIGHT>
497.632

> <EXACT_MASS>
497.27773798

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.910288214222916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,10S,11R,12R,13R,15R)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-11-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.392430487333332

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.523386897045757

> <JCHEM_POLAR_SURFACE_AREA>
74.30000000000001

> <JCHEM_REFRACTIVITY>
136.64229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,10S,11R,12R,13R,15R)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-11-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
   -2.6614   -0.5968    9.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -1.3105    8.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -0.8404    7.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    0.2871    7.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    0.6925    6.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -0.0136    5.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    0.4313    3.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    0.4669    2.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    0.9132    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.2172    1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    0.9052    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    1.2479   -0.8857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7280   -0.0610   -1.6066 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7232   -2.3890   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1257   -0.9061   -3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    0.7255   -4.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    0.3894   -2.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.4877   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    2.9940   -4.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    4.1313   -3.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    2.6341   -3.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680    3.2115   -4.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    4.0094   -3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    1.5293   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    3.3264    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    4.0384   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    5.2295   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074    3.7385   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    4.6762   -3.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    4.9201   -3.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    1.9717   -3.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    2.6557   -4.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.8747   -5.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    0.1777   -4.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.9770   -4.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -0.2933   -2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    0.9485   -4.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -1.7171    4.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -3.8880    4.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -2.8988    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -4.3039    5.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 24 12  1  0
 13 12  1  0
 23 22  1  1
 13 14  1  0
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 15 16  1  0
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 31 30  1  0
 11  9  1  0
 30 29  1  0
  9  8  1  0
 20 19  1  0
  9 10  2  0
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  8  7  2  0
 19 18  1  0
  7  6  1  0
 23 24  1  0
  6 33  2  0
 18 32  1  0
 33 34  1  0
 24 25  1  0
 34  3  2  0
 32 23  1  0
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 27 26  1  0
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 34 35  1  0
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  3  2  1  0
  2  1  1  0
 18 13  1  0
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 36 75  1  0
 22 56  1  0
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 20 52  1  1
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 16 48  1  0
  8 43  1  0
  7 42  1  0
 33 72  1  0
  4 40  1  0
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  1 37  1  0
  1 38  1  0
  1 39  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.661  -0.597   9.625  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.756  -1.311   8.401  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.035  -0.840   7.332  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.210   0.287   7.369  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.513   0.693   6.227  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.641  -0.014   5.028  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.124   0.431   3.857  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.385   0.467   2.617  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.453   0.913   1.488  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.632   1.217   1.563  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.315   0.905   0.372  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.332   1.248  -0.886  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.728  -0.061  -1.607  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.925  -0.609  -1.004  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.771  -1.579  -0.064  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.109  -1.989   0.468  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.706  -2.051   0.309  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.004   0.104  -3.119  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.310   0.854  -3.450  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.272   2.352  -3.131  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.446   3.069  -3.807  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.940   3.019  -3.522  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.372   2.211  -3.215  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.691   2.072  -1.691  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.946   3.445  -1.043  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.037   4.203  -1.797  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.797   4.229  -3.308  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.500   2.910  -3.899  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.734   2.114  -4.026  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.499   0.747  -4.662  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.431  -0.032  -3.909  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.153   0.809  -3.846  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.454  -1.155   4.993  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.155  -1.572   6.133  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.975  -2.673   6.179  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.080  -3.468   5.007  0.00  0.00           C+0
HETATM   37  H   UNK     0      -1.637  -0.608  10.011  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.297  -1.103  10.358  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.033   0.427   9.516  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.083   0.874   8.273  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.124   1.573   6.283  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.146   0.755   4.046  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.403   0.173   2.389  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.210   1.855  -0.658  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.091  -0.783  -1.496  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.723  -2.389  -0.343  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.976  -2.770   1.222  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.600  -1.133   0.937  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.126  -0.906  -3.535  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.505   0.726  -4.524  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.163   0.389  -2.942  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.432   2.488  -2.059  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.386   2.994  -4.898  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.457   4.131  -3.541  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.400   2.634  -3.490  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.968   3.212  -4.606  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.919   4.009  -3.054  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.642   1.529  -1.584  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.258   3.326   0.001  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.025   4.038  -1.023  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.097   5.229  -1.418  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.007   3.739  -1.585  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.668   4.676  -3.805  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.977   4.920  -3.531  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.227   1.972  -3.057  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.447   2.656  -4.660  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.196   0.875  -5.709  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.436   0.178  -4.670  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.234  -0.977  -4.429  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.801  -0.293  -2.912  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.155   0.949  -4.895  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.519  -1.717   4.067  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.109  -3.888   4.725  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.522  -2.899   4.183  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.751  -4.304   5.229  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3   34    4    2                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6   41                                                  
CONECT    6    7   33    5                                                  
CONECT    7    8    6   42                                                  
CONECT    8    9    7   43                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12    9                                                       
CONECT   12   24   13   11   44                                             
CONECT   13   12   14   18   45                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   46   47   48                                             
CONECT   17   15                                                            
CONECT   18   19   32   13   49                                             
CONECT   19   20   18   50   51                                             
CONECT   20   22   19   21   52                                             
CONECT   21   20   53   54   55                                             
CONECT   22   23   20   56   57                                             
CONECT   23   22   28   24   32                                             
CONECT   24   12   23   25   58                                             
CONECT   25   24   26   59   60                                             
CONECT   26   27   25   61   62                                             
CONECT   27   28   26   63   64                                             
CONECT   28   29   23   27                                                  
CONECT   29   28   30   65   66                                             
CONECT   30   31   29   67   68                                             
CONECT   31   32   30   69   70                                             
CONECT   32   31   18   23   71                                             
CONECT   33    6   34   72                                                  
CONECT   34   33    3   35                                                  
CONECT   35   36   34                                                       
CONECT   36   35   73   74   75                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
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   -2.7562   -1.3105    8.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -0.8404    7.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    0.2871    7.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    0.6925    6.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -0.0136    5.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    0.4313    3.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    0.4669    2.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    0.9132    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.2172    1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    0.9052    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    1.2479   -0.8857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7280   -0.0610   -1.6066 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9248   -0.6091   -1.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -1.5785   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   -1.9892    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -2.0514    0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    0.1038   -3.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3096    0.8541   -3.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    2.3522   -3.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4462    3.0691   -3.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    3.0193   -3.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    2.2112   -3.2150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6913    2.0716   -1.6907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9462    3.4453   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    4.2028   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    4.2288   -3.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    2.9101   -3.8988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338    2.1141   -4.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.7471   -4.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -0.0324   -3.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    0.8093   -3.8465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4538   -1.1553    4.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -1.5722    6.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -2.6732    6.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -3.4681    5.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -0.6080   10.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -1.1035   10.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329    0.4273    9.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    0.8740    8.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    1.5731    6.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    0.7551    4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    0.1730    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.8545   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -0.7832   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -2.3890   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -2.7703    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -1.1329    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -0.9061   -3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    0.7255   -4.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    0.3894   -2.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.4877   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    2.9940   -4.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    4.1313   -3.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    2.6341   -3.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680    3.2115   -4.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    4.0094   -3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    1.5293   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    3.3264    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    4.0384   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    5.2295   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074    3.7385   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    4.6762   -3.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    4.9201   -3.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    1.9717   -3.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    2.6557   -4.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.8747   -5.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    0.1777   -4.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.9770   -4.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -0.2933   -2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    0.9485   -4.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -1.7171    4.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -3.8880    4.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -2.8988    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -4.3039    5.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₉NO₆

Average Mass

497.6320 Da

Monoisotopic Mass

497.27774 Da

IUPAC Name

(1R,2R,10S,11R,12R,13R,15R)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-11-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

Traditional Name

(1R,2R,10S,11R,12R,13R,15R)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-11-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1[H])C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]34N(C([H])([H])C([H])([H])C([H])([H])[C@]13[H])C([H])([H])C([H])([H])C([H])([H])[C@]24[H]

InChI Identifier

InChI=1S/C29H39NO6/c1-18-15-21-22-7-5-13-30-14-6-8-23(29(22,30)17-18)28(27(21)35-19(2)31)36-26(32)12-10-20-9-11-24(33-3)25(16-20)34-4/h9-12,16,18,21-23,27-28H,5-8,13-15,17H2,1-4H3/b12-10+/t18-,21-,22-,23-,27-,28-,29-/m1/s1

InChI Key

YXTDBFCJIWOCAS-JDQGBRNGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lycopodium chinense	Plant	KNApSAcK
Lycopodium chinese	JEOL database	Hirasawa, Y., et al, Tetrahedron 58, 5483 (2002)

Chemical Taxonomy

Classification

Not classified

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	4.47	ALOGPS
logP	4.39	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	8.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	136.64 m³·mol⁻¹	ChemAxon
Polarizability	55.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Hirasawa, Y., et al. (2002). Hirasawa, Y., et al, Tetrahedron 58, 5483 (2002). Tetrahedron.

Showing NP-Card for Lyconesidine C (NP0024073)

MOL for NP0024073 (Lyconesidine C)

3D MOL for NP0024073 (Lyconesidine C)

3D SDF for NP0024073 (Lyconesidine C)

3D-SDF for NP0024073 (Lyconesidine C)

PDB for NP0024073 (Lyconesidine C)

3D PDB for NP0024073 (Lyconesidine C)

SMILES for NP0024073 (Lyconesidine C)

INCHI for NP0024073 (Lyconesidine C)

Structure for NP0024073 (Lyconesidine C)

3D Structure for NP0024073 (Lyconesidine C)