NP-MRD: Showing NP-Card for Ancisheynine (NP0026231)

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Record Information

Version

2.0

Created at

2021-06-19 18:08:59 UTC

Updated at

2021-06-29 23:51:39 UTC

NP-MRD ID

NP0026231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ancisheynine

Provided By

JEOL Database JEOL Logo

Description

Ancisheynine is found in Ancistrocladus heyneanus. Ancisheynine was first documented in 2003 (Yang, L.-K., et al.). Based on a literature review very few articles have been published on [2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,3-dimethyl-2,8-dihydroisoquinolin-8-ylidene](methyl)oxidanium.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120093D          

 59 62  0  0  0  0            999 V2000
   -4.9573    6.0369   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    4.9601    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6944    4.3363   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    3.4614   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    3.5761   -0.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    4.6137   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    2.3918    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    1.4372    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827    1.5073    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    0.4535    2.1841 N   0  3  0  0  0  4  0  0  0  0  0  0
    0.1145   -0.5071    2.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9376   -1.0790    3.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -2.2653    3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -3.1291    3.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2426   -2.6195    2.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7263    4.5328   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9949    4.4927   -2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    2.4775    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 27 29  1  0  0  0  0
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 26 25  1  0  0  0  0
  9 11  1  0  0  0  0
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  3  4  1  0  0  0  0
 23 22  1  0  0  0  0
 11 27  2  0  0  0  0
 22 19  2  0  0  0  0
 19 18  1  0  0  0  0
  4  5  2  0  0  0  0
  9 10  1  0  0  0  0
  5  8  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
  5  6  1  0  0  0  0
 18 15  2  0  0  0  0
  6  7  1  0  0  0  0
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 15 16  1  0  0  0  0
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 23 24  1  0  0  0  0
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  1 32  1  0  0  0  0
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M  CHG  1  11   1
M  END

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
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   -0.4283    3.5761   -0.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 44  1  0
 17 45  1  0
 17 46  1  0
M  CHG  1  11   1
M  END


  Mrv1652306192120093D          

 59 62  0  0  0  0            999 V2000
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   -2.1093    0.3554    2.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -0.7186    3.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    1.2695    2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    2.2736    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    3.1579    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249    6.5468   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    6.7639   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074    5.6693   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    5.1353   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    4.5328   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    5.6003   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949    4.4927   -2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    2.4775    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.7630    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    1.3459   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    0.7420    4.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -0.8743    4.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -1.8815    3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -3.6196    3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -2.7321    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -6.4574    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014   -6.4363    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -5.4909    3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -5.0084   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -3.0585   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -4.5617   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -3.0513   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -1.3265    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.6830    4.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -1.7131    3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -0.5827    4.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736    1.1893    3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372    3.0589    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 30 31  1  0  0  0  0
 27 29  1  0  0  0  0
 18 26  1  0  0  0  0
 31  3  2  0  0  0  0
 26 25  1  0  0  0  0
  9 11  1  0  0  0  0
 25 23  2  0  0  0  0
  3  4  1  0  0  0  0
 23 22  1  0  0  0  0
 11 27  2  0  0  0  0
 22 19  2  0  0  0  0
 19 18  1  0  0  0  0
  4  5  2  0  0  0  0
  9 10  1  0  0  0  0
  5  8  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
  3  2  1  0  0  0  0
 12 26  2  0  0  0  0
  2  1  1  0  0  0  0
  5  6  1  0  0  0  0
 18 15  2  0  0  0  0
  6  7  1  0  0  0  0
  8 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 14  1  0  0  0  0
 19 20  1  0  0  0  0
  8  9  2  0  0  0  0
 23 24  1  0  0  0  0
 14 13  2  0  0  0  0
 20 21  1  0  0  0  0
 13 12  1  0  0  0  0
 16 17  1  0  0  0  0
 29 58  1  0  0  0  0
 31 59  1  0  0  0  0
  4 35  1  0  0  0  0
 14 43  1  0  0  0  0
 13 42  1  0  0  0  0
 25 54  1  0  0  0  0
 22 50  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
NP0026231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C2C([H])=C(C([H])=C(OC([H])([H])[H])C2=C1OC([H])([H])[H])C([H])([H])[H])[N+]1=C(C([H])=C2C([H])=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C2=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28NO4/c1-15-10-20-21(8-9-22(29-5)26(20)23(11-15)30-6)27-16(2)12-18-13-19(28-4)14-24(31-7)25(18)17(27)3/h8-14H,1-7H3/q+1

> <INCHI_KEY>
DODBJQAXPJPFKT-UHFFFAOYSA-N

> <FORMULA>
C26H28NO4

> <MOLECULAR_WEIGHT>
418.512

> <EXACT_MASS>
418.201284806

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.02516231479647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-2lambda5-isoquinolin-2-ylium

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.0446353265282546

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.273479914126054

> <JCHEM_POLAR_SURFACE_AREA>
40.8

> <JCHEM_REFRACTIVITY>
133.6298

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-2lambda5-isoquinolin-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
   -4.9573    6.0369   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    4.9601    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    4.1867    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    4.3363   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    3.4614   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    3.5761   -0.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    4.6137   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    2.3918    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    1.4372    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827    1.5073    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    0.4535    2.1841 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.1145   -0.5071    2.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -0.1820    3.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376   -1.0790    3.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -2.2653    3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -3.1291    3.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -2.8108    3.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -2.6195    2.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -3.8215    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -4.7289    1.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -5.8293    2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -4.0953    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -3.2045   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -3.4841   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -2.0168    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -1.7047    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093    0.3554    2.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -0.7186    3.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    1.2695    2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    2.2736    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    3.1579    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249    6.5468   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    6.7639   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074    5.6693   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    5.1353   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    4.5328   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    5.6003   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949    4.4927   -2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    2.4775    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.7630    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    1.3459   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    0.7420    4.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -0.8743    4.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -1.8815    3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -3.6196    3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -2.7321    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -6.4574    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014   -6.4363    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -5.4909    3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -5.0084   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -3.0585   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -4.5617   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -3.0513   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -1.3265    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.6830    4.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -1.7131    3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -0.5827    4.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736    1.1893    3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372    3.0589    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 30 31  1  0
 27 29  1  0
 18 26  1  0
 31  3  2  0
 26 25  1  0
  9 11  1  0
 25 23  2  0
  3  4  1  0
 23 22  1  0
 11 27  2  0
 22 19  2  0
 19 18  1  0
  4  5  2  0
  9 10  1  0
  5  8  1  0
 27 28  1  0
 29 30  2  0
  3  2  1  0
 12 26  2  0
  2  1  1  0
  5  6  1  0
 18 15  2  0
  6  7  1  0
  8 30  1  0
 15 16  1  0
 15 14  1  0
 19 20  1  0
  8  9  2  0
 23 24  1  0
 14 13  2  0
 20 21  1  0
 13 12  1  0
 16 17  1  0
 29 58  1  0
 31 59  1  0
  4 35  1  0
 14 43  1  0
 13 42  1  0
 25 54  1  0
 22 50  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
M  CHG  1  11   1
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      -4.957   6.037  -0.616  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.001   4.960   0.314  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.883   4.187   0.437  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.694   4.336  -0.262  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.618   3.461  -0.032  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.428   3.576  -0.710  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.280   4.614  -1.676  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.705   2.392   0.926  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.670   1.437   1.253  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.683   1.507   0.574  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.915   0.454   2.184  0.00  0.00           N+1
HETATM   12  C   UNK     0       0.115  -0.507   2.507  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.946  -0.182   3.582  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.938  -1.079   3.936  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.094  -2.265   3.208  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.059  -3.129   3.665  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.332  -2.811   3.096  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.243  -2.619   2.116  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.339  -3.821   1.363  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.341  -4.729   1.611  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.845  -5.829   2.376  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.495  -4.095   0.283  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.515  -3.204  -0.063  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.405  -3.484  -1.238  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.638  -2.017   0.665  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.222  -1.705   1.752  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.109   0.355   2.834  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.369  -0.719   3.863  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.120   1.270   2.552  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.933   2.274   1.611  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.992   3.158   1.365  0.00  0.00           C+0
HETATM   32  H   UNK     0      -5.925   6.547  -0.583  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.186   6.764  -0.340  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.807   5.669  -1.636  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.607   5.135  -0.987  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.726   4.533  -2.097  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.367   5.600  -1.210  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.995   4.493  -2.496  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.150   2.478   0.770  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.403   0.763   0.914  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.569   1.346  -0.503  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.825   0.742   4.139  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.591  -0.874   4.782  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.723  -1.882   3.523  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.024  -3.620   3.349  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.283  -2.732   2.004  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.183  -6.457   1.770  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.701  -6.436   2.683  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.326  -5.491   3.280  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.644  -5.008  -0.292  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.969  -3.059  -2.147  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.539  -4.562  -1.380  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.399  -3.051  -1.085  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.424  -1.327   0.361  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.402  -0.683   4.225  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.216  -1.713   3.435  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.716  -0.583   4.730  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.074   1.189   3.076  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.937   3.059   1.901  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3   31    4    2                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    8    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6   36   37   38                                             
CONECT    8    5   30    9                                                  
CONECT    9   11   10    8                                                  
CONECT   10    9   39   40   41                                             
CONECT   11   12    9   27                                                  
CONECT   12   11   26   13                                                  
CONECT   13   14   12   42                                                  
CONECT   14   15   13   43                                                  
CONECT   15   18   16   14                                                  
CONECT   16   15   17                                                       
CONECT   17   16   44   45   46                                             
CONECT   18   26   19   15                                                  
CONECT   19   22   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   47   48   49                                             
CONECT   22   23   19   50                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23   51   52   53                                             
CONECT   25   26   23   54                                                  
CONECT   26   18   25   12                                                  
CONECT   27   29   11   28                                                  
CONECT   28   27   55   56   57                                             
CONECT   29   27   30   58                                                  
CONECT   30   31   29    8                                                  
CONECT   31   30    3   59                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    4                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   28                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   31                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
   -4.9573    6.0369   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    4.9601    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    4.1867    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    4.3363   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    3.4614   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    3.5761   -0.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    4.6137   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    2.3918    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    1.4372    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827    1.5073    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    0.4535    2.1841 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.1145   -0.5071    2.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -0.1820    3.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376   -1.0790    3.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -2.2653    3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -3.1291    3.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -2.8108    3.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -2.6195    2.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -3.8215    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -4.7289    1.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -5.8293    2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -4.0953    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -3.2045   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -3.4841   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -2.0168    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -1.7047    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093    0.3554    2.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -0.7186    3.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    1.2695    2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    2.2736    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    3.1579    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249    6.5468   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    6.7639   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074    5.6693   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    5.1353   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    4.5328   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    5.6003   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949    4.4927   -2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    2.4775    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.7630    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    1.3459   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    0.7420    4.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -0.8743    4.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -1.8815    3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -3.6196    3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -2.7321    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -6.4574    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014   -6.4363    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -5.4909    3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -5.0084   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -3.0585   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -4.5617   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -3.0513   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -1.3265    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.6830    4.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -1.7131    3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -0.5827    4.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736    1.1893    3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372    3.0589    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 30 31  1  0
 27 29  1  0
 18 26  1  0
 31  3  2  0
 26 25  1  0
  9 11  1  0
 25 23  2  0
  3  4  1  0
 23 22  1  0
 11 27  2  0
 22 19  2  0
 19 18  1  0
  4  5  2  0
  9 10  1  0
  5  8  1  0
 27 28  1  0
 29 30  2  0
  3  2  1  0
 12 26  2  0
  2  1  1  0
  5  6  1  0
 18 15  2  0
  6  7  1  0
  8 30  1  0
 15 16  1  0
 15 14  1  0
 19 20  1  0
  8  9  2  0
 23 24  1  0
 14 13  2  0
 20 21  1  0
 13 12  1  0
 16 17  1  0
 29 58  1  0
 31 59  1  0
  4 35  1  0
 14 43  1  0
 13 42  1  0
 25 54  1  0
 22 50  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
M  CHG  1  11   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈NO₄

Average Mass

418.5120 Da

Monoisotopic Mass

418.20128 Da

IUPAC Name

2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-2lambda5-isoquinolin-2-ylium

Traditional Name

2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-2lambda5-isoquinolin-2-ylium

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C2C([H])=C(C([H])=C(OC([H])([H])[H])C2=C1OC([H])([H])[H])C([H])([H])[H])[N+]1=C(C([H])=C2C([H])=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C2=C1C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H28NO4/c1-15-10-20-21(8-9-22(29-5)26(20)23(11-15)30-6)27-16(2)12-18-13-19(28-4)14-24(31-7)25(18)17(27)3/h8-14H,1-7H3/q+1

InChI Key

DODBJQAXPJPFKT-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Ancistrocladus heyneanus	JEOL database	Yang, L.-K., et al, Tetrahedron lett. 44, 5827 (2003)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Naphthylisoquinolines

Direct Parent

Naphthylisoquinolines

Alternative Parents

Substituents

Naphthylisoquinoline
Naphthalene
Methoxyaniline
Anisole
Phenol ether
Alkyl aryl ether
Methylpyridine
Pyridine
Pyridinium
Benzenoid
Heteroaromatic compound
Azacycle
Ether
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic cation
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	2.25	ALOGPS
logP	1.04	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.8 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.63 m³·mol⁻¹	ChemAxon
Polarizability	48.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00027177

Chemspider ID

10192490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21580079

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang, L.-K., et al. (2003). Yang, L.-K., et al, Tetrahedron lett. 44, 5827 (2003). Tetrahedron Lett.

Showing NP-Card for Ancisheynine (NP0026231)

MOL for NP0026231 (Ancisheynine)

3D MOL for NP0026231 (Ancisheynine)

3D SDF for NP0026231 (Ancisheynine)

3D-SDF for NP0026231 (Ancisheynine)

PDB for NP0026231 (Ancisheynine)

3D PDB for NP0026231 (Ancisheynine)

SMILES for NP0026231 (Ancisheynine)

INCHI for NP0026231 (Ancisheynine)

Structure for NP0026231 (Ancisheynine)

3D Structure for NP0026231 (Ancisheynine)