NP-MRD: Showing NP-Card for scorodocarpine A (NP0031485)

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Record Information

Version

2.0

Created at

2021-06-19 22:33:24 UTC

Updated at

2021-06-30 00:00:06 UTC

NP-MRD ID

NP0031485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

scorodocarpine A

Provided By

JEOL Database JEOL Logo

Description

N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]docosanimidic acid belongs to the class of organic compounds known as long-chain n-acylserotonins. These are aromatic heterocyclic compounds containing a serotonin, in which the amine group is acylated to a long fatty acyl chain. scorodocarpine A is found in Scorodocarpus borneensis. scorodocarpine A was first documented in 2001 (Wiart, C., et al.). Based on a literature review very few articles have been published on N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]docosanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100333D          

 90 91  0  0  0  0            999 V2000
    2.1253    0.5123    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    1.7895    1.7631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0091    2.4547    0.3854 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6613    2.8895   -0.2000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9355    3.9242    0.6630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3196    4.4993   -0.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4075    3.4829   -0.3640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8725    2.5677    0.7724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5211    3.3107    1.9417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8180    2.4067    3.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7482    1.2334    2.8256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1029    0.4512    4.0926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0535   -0.7229    3.8386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5281   -1.8211    2.9073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2345   -2.4725    3.4016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8293   -3.6559    2.5178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5485   -4.3162    3.0331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1366   -5.5541    2.2304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7732   -5.3058    0.7627 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4252   -4.3722    0.5850 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8355   -4.2652   -0.8829 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9942   -3.3053   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985   -2.8932   -0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -2.9380   -2.3934 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -1.9722   -2.7984 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7847   -0.5209   -2.4950 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5200   -0.1016   -3.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    0.4220   -4.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.6455   -4.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    0.2675   -3.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    0.2930   -3.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -0.1585   -2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -0.5968   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -1.0121   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -0.6104   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.1818   -2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    0.7104    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    0.0432    2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -0.2063    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    2.4913    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    1.5471    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    1.7660   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    3.3309    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    3.3167   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    2.0105   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    3.4914    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    4.7563    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    5.0274   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    5.2643    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    2.8555   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    4.0288   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049    1.8710    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    1.9590    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    3.7852    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639    4.1149    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    3.0236    3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    2.0216    3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6651    1.6046    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    0.5656    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    0.0958    4.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864    1.1307    4.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930   -0.3366    3.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077   -1.1748    4.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -1.4209    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061   -2.5902    2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -1.7369    3.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -2.8156    4.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -4.3950    2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -3.3049    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -4.6263    4.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -3.5863    3.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -6.2887    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -6.0208    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386   -4.9093    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -6.2754    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -4.7396    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -3.3718    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -5.2454   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -3.9203   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -3.2460   -3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -2.1119   -3.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -2.2119   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.1414   -2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -0.3827   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.6522   -5.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904    1.0261   -5.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    0.6464   -4.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -0.1564   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -1.1856    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -0.9439   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0  0  0  0
 36 30  2  0  0  0  0
 21 20  1  0  0  0  0
 32 31  2  0  0  0  0
 31 30  1  0  0  0  0
  4  3  1  0  0  0  0
 30 29  1  0  0  0  0
  4  5  1  0  0  0  0
 33 34  1  0  0  0  0
  5  6  1  0  0  0  0
 36 35  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  2  0  0  0  0
  7  8  1  0  0  0  0
 35 33  2  0  0  0  0
  8  9  1  0  0  0  0
  3  2  1  0  0  0  0
  9 10  1  0  0  0  0
 29 28  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
 27 26  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 14  1  0  0  0  0
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  4 44  1  0  0  0  0
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 34 89  1  0  0  0  0
  2 40  1  0  0  0  0
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M  END

     RDKit          3D

 90 91  0  0  0  0  0  0  0  0999 V2000
    2.1253    0.5123    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    1.7895    1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    2.4547    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    2.8895   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    3.9242    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    4.4993   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    3.4829   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725    2.5677    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211    3.3107    1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    2.4067    3.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    1.2334    2.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    0.4512    4.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535   -0.7229    3.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281   -1.8211    2.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -2.4725    3.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -3.6559    2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -4.3162    3.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366   -5.5541    2.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -5.3058    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252   -4.3722    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355   -4.2652   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -3.3053   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985   -2.8932   -0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -2.9380   -2.3934 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -1.9722   -2.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   -0.5209   -2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -0.1016   -3.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    0.4220   -4.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.6455   -4.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    0.2675   -3.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    0.2930   -3.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -0.1585   -2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -0.5968   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -1.0121   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -0.6104   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.1818   -2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    0.7104    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4886    1.7660   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    3.3309    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    3.3167   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    2.0105   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    3.4914    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    4.7563    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    5.0274   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    5.2643    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    2.8555   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    4.0288   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049    1.8710    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    1.9590    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    3.7852    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639    4.1149    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    3.0236    3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    2.0216    3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2565    0.5656    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1422   -5.2454   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3259   -0.9439   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
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 19 75  1  0
M  END


  Mrv1652306202100333D          

 90 91  0  0  0  0            999 V2000
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    2.9501    1.7895    1.7631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0091    2.4547    0.3854 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6613    2.8895   -0.2000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9355    3.9242    0.6630 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7482    1.2334    2.8256 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9747    1.5471    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(N([H])C([H])=C2C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36)

> <INCHI_KEY>
XNISEOLHGQOJHH-UHFFFAOYSA-N

> <FORMULA>
C32H54N2O2

> <MOLECULAR_WEIGHT>
498.796

> <EXACT_MASS>
498.418528987

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
60.341427354457416

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]docosanamide

> <ALOGPS_LOGP>
9.21

> <JCHEM_LOGP>
10.149059213333334

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.21736262306486

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.556518657729994

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2661822019920184

> <JCHEM_POLAR_SURFACE_AREA>
65.12

> <JCHEM_REFRACTIVITY>
153.84349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]docosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 91  0  0  0  0  0  0  0  0999 V2000
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   -5.3061   -2.5902    2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -1.7369    3.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 21  1  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.125   0.512   1.792  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.950   1.790   1.763  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.009   2.455   0.385  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.661   2.890  -0.200  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.936   3.924   0.663  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.320   4.499  -0.002  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.408   3.483  -0.364  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.873   2.568   0.772  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.521   3.311   1.942  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.818   2.407   3.144  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.748   1.233   2.826  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.103   0.451   4.093  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.053  -0.723   3.839  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.528  -1.821   2.907  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.235  -2.473   3.402  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.829  -3.656   2.518  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.549  -4.316   3.033  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.137  -5.554   2.230  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.773  -5.306   0.763  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.425  -4.372   0.585  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.836  -4.265  -0.883  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.994  -3.305  -1.080  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.699  -2.893  -0.165  0.00  0.00           O+0
HETATM   24  N   UNK     0       2.172  -2.938  -2.393  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.179  -1.972  -2.798  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.785  -0.521  -2.495  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.520  -0.102  -3.183  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.407   0.422  -4.457  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.081   0.646  -4.714  0.00  0.00           N+0
HETATM   30  C   UNK     0      -0.684   0.268  -3.636  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.074   0.293  -3.461  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.579  -0.159  -2.238  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.723  -0.597  -1.237  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.280  -1.012  -0.063  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.340  -0.610  -1.415  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.193  -0.182  -2.649  0.00  0.00           C+0
HETATM   37  H   UNK     0       1.069   0.710   1.594  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.194   0.043   2.778  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.489  -0.206   1.052  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.563   2.491   2.510  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.975   1.547   2.071  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.489   1.766  -0.321  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.666   3.331   0.452  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.844   3.317  -1.194  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.028   2.010  -0.353  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.669   3.491   1.633  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.619   4.756   0.874  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.025   5.027  -0.918  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.744   5.264   0.659  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.048   2.856  -1.188  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.273   4.029  -0.759  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.605   1.871   0.350  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.036   1.959   1.131  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.450   3.785   1.602  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.864   4.115   2.290  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.267   3.024   3.932  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.873   2.022   3.547  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.665   1.605   2.353  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.256   0.566   2.112  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.189   0.096   4.581  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.586   1.131   4.806  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.993  -0.337   3.424  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.308  -1.175   4.806  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.382  -1.421   1.898  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.306  -2.590   2.821  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.422  -1.737   3.405  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.369  -2.816   4.434  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.639  -4.395   2.498  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.686  -3.305   1.491  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.705  -4.626   4.074  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.732  -3.586   3.051  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.951  -6.289   2.268  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.279  -6.021   2.731  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.639  -4.909   0.220  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.541  -6.275   0.304  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.271  -4.740   1.179  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.182  -3.372   0.962  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.142  -5.245  -1.266  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.016  -3.920  -1.481  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.505  -3.246  -3.090  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.338  -2.112  -3.873  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.115  -2.212  -2.283  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.601   0.141  -2.809  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.673  -0.383  -1.414  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.157   0.652  -5.202  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.290   1.026  -5.573  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.740   0.646  -4.240  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.652  -0.156  -2.064  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.565  -1.186   0.572  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.326  -0.944  -0.627  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1   40   41                                             
CONECT    3    4    2   42   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5    4    6   46   47                                             
CONECT    6    5    7   48   49                                             
CONECT    7    6    8   50   51                                             
CONECT    8    7    9   52   53                                             
CONECT    9    8   10   54   55                                             
CONECT   10    9   11   56   57                                             
CONECT   11   10   12   58   59                                             
CONECT   12   11   13   60   61                                             
CONECT   13   12   14   62   63                                             
CONECT   14   13   15   64   65                                             
CONECT   15   14   16   66   67                                             
CONECT   16   15   17   68   69                                             
CONECT   17   16   18   70   71                                             
CONECT   18   17   19   72   73                                             
CONECT   19   18   20   74   75                                             
CONECT   20   21   19   76   77                                             
CONECT   21   22   20   78   79                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   25   22   80                                                  
CONECT   25   26   24   81   82                                             
CONECT   26   27   25   83   84                                             
CONECT   27   26   36   28                                                  
CONECT   28   29   27   85                                                  
CONECT   29   30   28   86                                                  
CONECT   30   36   31   29                                                  
CONECT   31   32   30   87                                                  
CONECT   32   31   33   88                                                  
CONECT   33   34   35   32                                                  
CONECT   34   33   89                                                       
CONECT   35   36   33   90                                                  
CONECT   36   30   35   27                                                  
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  182    0
END

RDKit          3D

90 91  0  0  0  0  0  0  0  0999 V2000
    2.1253    0.5123    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    1.7895    1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    2.4547    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    2.8895   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    3.9242    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    4.4993   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5281   -1.8211    2.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -2.4725    3.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -3.6559    2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -4.3162    3.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7732   -5.3058    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252   -4.3722    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355   -4.2652   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -3.3053   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985   -2.8932   -0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -2.9380   -2.3934 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -1.9722   -2.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   -0.5209   -2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -0.1016   -3.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    0.4220   -4.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6844    0.2675   -3.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    0.2930   -3.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -0.1585   -2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -0.5968   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1929   -0.1818   -2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4887   -0.2063    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    2.4913    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    1.5471    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    1.7660   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    3.3309    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    3.3167   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    2.0105   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8728    2.0216    3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6651    1.6046    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1886    0.0958    4.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864    1.1307    4.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930   -0.3366    3.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077   -1.1748    4.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -1.4209    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061   -2.5902    2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -1.7369    3.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -2.8156    4.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -4.3950    2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -3.3049    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -4.6263    4.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -3.5863    3.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2789   -6.0208    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386   -4.9093    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2713   -4.7396    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -3.3718    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 21  1  0
 36 30  2  0
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 31 30  1  0
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 20 76  1  0
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  4 44  1  0
  4 45  1  0
  3 42  1  0
  3 43  1  0
 34 89  1  0
  2 40  1  0
  2 41  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
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 18 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
M  END

View in JSmol

Synonyms

Value	Source
N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]docosanimidate	Generator

Chemical Formula

C₃₂H₅₄N₂O₂

Average Mass

498.7960 Da

Monoisotopic Mass

498.41853 Da

IUPAC Name

N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]docosanamide

Traditional Name

N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]docosanamide

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(N([H])C([H])=C2C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36)

InChI Key

XNISEOLHGQOJHH-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD ( 9 : 1 ), 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
Scorodocarpus borneensis	JEOL database	Wiart, C., et al, Phytochemistry 58, 653 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain n-acylserotonins. These are aromatic heterocyclic compounds containing a serotonin, in which the amine group is acylated to a long fatty acyl chain.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Long-chain N-acylserotonins

Alternative Parents

Substituents

Long-chain n-acylserotonin
3-alkylindole
Hydroxyindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Fatty amide
N-acyl-amine
Substituted pyrrole
Benzenoid
Fatty acyl
Pyrrole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
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	9.21	ALOGPS
logP	10.15	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	9.56	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	65.12 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	153.84 m³·mol⁻¹	ChemAxon
Polarizability	60.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00027002

Chemspider ID

156121

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wiart, C., et al. (2001). Wiart, C., et al, Phytochemistry 58, 653 (2001) . Phytochem..

Showing NP-Card for scorodocarpine A (NP0031485)

MOL for NP0031485 (scorodocarpine A)

3D MOL for NP0031485 (scorodocarpine A)

3D SDF for NP0031485 (scorodocarpine A)

3D-SDF for NP0031485 (scorodocarpine A)

PDB for NP0031485 (scorodocarpine A)

3D PDB for NP0031485 (scorodocarpine A)

SMILES for NP0031485 (scorodocarpine A)

INCHI for NP0031485 (scorodocarpine A)

Structure for NP0031485 (scorodocarpine A)

3D Structure for NP0031485 (scorodocarpine A)