NP-MRD: Showing NP-Card for asperdiazapinone D (NP0042780)

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Record Information

Version

2.0

Created at

2021-06-21 00:21:40 UTC

Updated at

2021-06-30 00:18:04 UTC

NP-MRD ID

NP0042780

Secondary Accession Numbers

None

Natural Product Identification

Common Name

asperdiazapinone D

Provided By

JEOL Database JEOL Logo

Description

asperdiazapinone D is found in Aspergillus sp. PSU-RSPG185. asperdiazapinone D was first documented in 2013 (Rukachaisirikul, V., et al.). Based on a literature review very few articles have been published on (3S)-3-{[6-hydroxy-1-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-3H-1,4-benzodiazepine-2,5-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102213D          

 52 55  0  0  0  0            999 V2000
   -3.1641    1.6836   -4.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    0.5839   -3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.0968   -4.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    0.1936   -2.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    0.7589   -1.0482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7970    1.0469    0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.2427    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    0.8260    2.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    0.2726    3.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4619   -0.3992    3.8173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3538   -1.5853    2.9864 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.2487    2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -3.0746    1.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.9842    3.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355   -2.2809    2.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -2.2253    3.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407   -1.8977    4.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.6088    5.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -1.6196    4.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -1.2835    5.6018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -0.7918    5.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.5621    6.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    2.0529    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    3.0783    2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    4.1704    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    4.2451    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    5.3329   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822    3.2544   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    2.1632    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    2.1157   -3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4851    2.4927   -4.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -0.5522   -5.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9421   -0.6288   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    0.0261   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    1.6852   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -0.6818    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -0.4452    3.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    1.0919    4.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    0.3018    3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.8334    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -2.5838    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813   -2.4606    2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -1.8680    5.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -1.3489    6.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -1.3259    6.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990    3.0286    3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    4.9616    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    5.2385   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    3.3142   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 28 29  2  0  0  0  0
 11 10  1  0  0  0  0
 23 24  2  0  0  0  0
 10 21  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 23 29  1  0  0  0  0
 21 20  1  0  0  0  0
 12 14  1  0  0  0  0
 20 19  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  2  3  0  0  0
 19 14  2  0  0  0  0
  5  4  1  0  0  0  0
 14 15  1  0  0  0  0
 29  6  1  0  0  0  0
 15 16  2  0  0  0  0
  6  7  1  0  0  0  0
 16 17  1  0  0  0  0
  8 23  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8  7  2  0  0  0  0
 10 42  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 21 22  2  0  0  0  0
 26 28  1  0  0  0  0
 12 13  2  0  0  0  0
  6  5  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  4 36  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
 25 50  1  0  0  0  0
 28 52  1  0  0  0  0
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  7 39  1  0  0  0  0
  9 40  1  0  0  0  0
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 11 43  1  0  0  0  0
 20 48  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 27 51  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -3.1641    1.6836   -4.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    0.5839   -3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.0968   -4.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    0.1936   -2.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    0.7589   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    1.0469    0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.2427    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    0.8260    2.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    0.2726    3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -0.3992    3.8173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3538   -1.5853    2.9864 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.2487    2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -3.0746    1.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.9842    3.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355   -2.2809    2.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -2.2253    3.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407   -1.8977    4.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.6088    5.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -1.6196    4.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -1.2835    5.6018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -0.7918    5.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.5621    6.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    2.0529    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    3.0783    2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    4.1704    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    4.2451    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    5.3329   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0252    2.1632    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    2.1157   -3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9421   -0.6288   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4081   -0.6818    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -0.4452    3.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    1.0919    4.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    0.3018    3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.8334    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -2.5838    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813   -2.4606    2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -1.8680    5.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -1.3489    6.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -1.3259    6.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990    3.0286    3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    4.9616    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0334    3.3142   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
 28 29  2  0
 11 10  1  0
 23 24  2  0
 10 21  1  0
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 23 29  1  0
 21 20  1  0
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  2  3  1  0
  4  2  2  3
 19 14  2  0
  5  4  1  0
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  6  7  1  0
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 26 28  1  0
 12 13  2  0
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 18 47  1  0
 27 51  1  0
M  END


  Mrv1652306212102213D          

 52 55  0  0  0  0            999 V2000
   -3.1641    1.6836   -4.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    0.5839   -3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.0968   -4.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    0.1936   -2.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    0.7589   -1.0482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7970    1.0469    0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.2427    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    0.8260    2.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    0.2726    3.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4619   -0.3992    3.8173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3538   -1.5853    2.9864 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.2487    2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -3.0746    1.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.9842    3.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355   -2.2809    2.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -2.2253    3.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407   -1.8977    4.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.6088    5.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7595    3.0783    2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    4.1704    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4934    5.3329   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0252    2.1632    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6480    1.3006   -4.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851    2.4927   -4.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -0.5522   -5.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -0.8874   -3.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    0.6301   -4.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -0.6288   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    0.0261   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    1.6852   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -0.6818    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -0.4452    3.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    1.0919    4.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    0.3018    3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.8334    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -2.5838    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813   -2.4606    2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -1.8680    5.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -1.3489    6.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -1.3259    6.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990    3.0286    3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    4.9616    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    5.2385   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    3.3142   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 28 29  2  0  0  0  0
 11 10  1  0  0  0  0
 23 24  2  0  0  0  0
 10 21  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 23 29  1  0  0  0  0
 21 20  1  0  0  0  0
 12 14  1  0  0  0  0
 20 19  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  2  3  0  0  0
 19 14  2  0  0  0  0
  5  4  1  0  0  0  0
 14 15  1  0  0  0  0
 29  6  1  0  0  0  0
 15 16  2  0  0  0  0
  6  7  1  0  0  0  0
 16 17  1  0  0  0  0
  8 23  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8  7  2  0  0  0  0
 10 42  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 21 22  2  0  0  0  0
 26 28  1  0  0  0  0
 12 13  2  0  0  0  0
  6  5  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  4 36  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
 25 50  1  0  0  0  0
 28 52  1  0  0  0  0
 24 49  1  0  0  0  0
  7 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 11 43  1  0  0  0  0
 20 48  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2C(=C1[H])N(C([H])=C2C([H])([H])[C@]1([H])N([H])C(=O)C2=C(N([H])C1=O)C([H])=C([H])C([H])=C2[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N3O3/c1-14(2)9-10-26-13-15(17-8-7-16(27)12-21(17)26)11-20-23(29)24-19-6-4-3-5-18(19)22(28)25-20/h3-9,12-13,20,27H,10-11H2,1-2H3,(H,24,29)(H,25,28)/t20-/m0/s1

> <INCHI_KEY>
HYQKMMLPLDEDQP-FQEVSTJZSA-N

> <FORMULA>
C23H23N3O3

> <MOLECULAR_WEIGHT>
389.455

> <EXACT_MASS>
389.173941613

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.34802531624946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-{[6-hydroxy-1-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
4.241811002666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.024092243545983

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.508447870624504

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637775845217249

> <JCHEM_POLAR_SURFACE_AREA>
83.36

> <JCHEM_REFRACTIVITY>
114.5322

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[6-hydroxy-1-(3-methylbut-2-en-1-yl)indol-3-yl]methyl}-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -3.1641    1.6836   -4.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    0.5839   -3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.0968   -4.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    0.1936   -2.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    0.7589   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    1.0469    0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.2427    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    0.8260    2.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    0.2726    3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -0.3992    3.8173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3538   -1.5853    2.9864 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.2487    2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -3.0746    1.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.9842    3.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355   -2.2809    2.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -2.2253    3.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407   -1.8977    4.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.6088    5.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -1.6196    4.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -1.2835    5.6018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -0.7918    5.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.5621    6.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    2.0529    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    3.0783    2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    4.1704    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    4.2451    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    5.3329   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822    3.2544   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    2.1632    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    2.1157   -3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480    1.3006   -4.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851    2.4927   -4.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -0.5522   -5.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -0.8874   -3.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    0.6301   -4.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -0.6288   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    0.0261   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    1.6852   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -0.6818    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -0.4452    3.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    1.0919    4.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    0.3018    3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.8334    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -2.5838    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813   -2.4606    2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -1.8680    5.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -1.3489    6.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -1.3259    6.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990    3.0286    3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    4.9616    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    5.2385   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    3.3142   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
 28 29  2  0
 11 10  1  0
 23 24  2  0
 10 21  1  0
 24 25  1  0
 11 12  1  0
 23 29  1  0
 21 20  1  0
 12 14  1  0
 20 19  1  0
  2  3  1  0
  4  2  2  3
 19 14  2  0
  5  4  1  0
 14 15  1  0
 29  6  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  8 23  1  0
 17 18  2  0
 18 19  1  0
  8  7  2  0
 10 42  1  6
 25 26  2  0
 26 27  1  0
  2  1  1  0
 21 22  2  0
 26 28  1  0
 12 13  2  0
  6  5  1  0
  5 37  1  0
  5 38  1  0
  4 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
 25 50  1  0
 28 52  1  0
 24 49  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
 11 43  1  0
 20 48  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 27 51  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.164   1.684  -4.042  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.396   0.584  -3.362  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.382  -0.097  -4.245  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.558   0.194  -2.082  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.492   0.759  -1.048  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.797   1.047   0.206  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.845   0.243   1.317  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.085   0.826   2.312  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.840   0.273   3.685  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.462  -0.399   3.817  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.354  -1.585   2.986  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.792  -2.249   2.672  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.772  -3.075   1.762  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.046  -1.984   3.419  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.236  -2.281   2.724  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.475  -2.225   3.359  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.541  -1.898   4.706  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.369  -1.609   5.408  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.114  -1.620   4.773  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.029  -1.284   5.602  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.203  -0.792   5.271  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.002  -0.562   6.182  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.574   2.053   1.780  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.760   3.078   2.306  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.416   4.170   1.504  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.871   4.245   0.196  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.493   5.333  -0.539  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.682   3.254  -0.358  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.025   2.163   0.460  0.00  0.00           C+0
HETATM   30  H   UNK     0      -3.949   2.116  -3.418  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.648   1.301  -4.946  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.485   2.493  -4.330  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.876  -0.552  -5.110  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.836  -0.887  -3.720  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.647   0.630  -4.607  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.942  -0.629  -1.714  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.276   0.026  -0.827  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.985   1.685  -1.353  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.408  -0.682   1.309  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.634  -0.445   3.933  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.931   1.092   4.410  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.326   0.302   3.514  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.138  -1.833   2.395  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.193  -2.584   1.678  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.381  -2.461   2.805  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.502  -1.868   5.214  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.454  -1.349   6.462  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.167  -1.326   6.605  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.399   3.029   3.329  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.212   4.962   1.905  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.859   5.239  -1.433  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.033   3.314  -1.381  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    4    1                                                  
CONECT    3    2   33   34   35                                             
CONECT    4    2    5   36                                                  
CONECT    5    4    6   37   38                                             
CONECT    6   29    7    5                                                  
CONECT    7    6    8   39                                                  
CONECT    8    9   23    7                                                  
CONECT    9   10    8   40   41                                             
CONECT   10    9   11   21   42                                             
CONECT   11   10   12   43                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   19   15                                                  
CONECT   15   14   16   44                                                  
CONECT   16   15   17   45                                                  
CONECT   17   16   18   46                                                  
CONECT   18   17   19   47                                                  
CONECT   19   20   14   18                                                  
CONECT   20   21   19   48                                                  
CONECT   21   10   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24   29    8                                                  
CONECT   24   23   25   49                                                  
CONECT   25   24   26   50                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   51                                                       
CONECT   28   29   26   52                                                  
CONECT   29   28   23    6                                                  
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

RDKit          3D

52 55  0  0  0  0  0  0  0  0999 V2000
   -3.1641    1.6836   -4.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    0.5839   -3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.0968   -4.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    0.1936   -2.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    0.7589   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    1.0469    0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.2427    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    0.8260    2.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    0.2726    3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -0.3992    3.8173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3538   -1.5853    2.9864 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.2487    2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -3.0746    1.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.9842    3.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355   -2.2809    2.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -2.2253    3.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407   -1.8977    4.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.6088    5.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -1.6196    4.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -1.2835    5.6018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -0.7918    5.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.5621    6.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    2.0529    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    3.0783    2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    4.1704    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    4.2451    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    5.3329   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822    3.2544   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    2.1632    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    2.1157   -3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480    1.3006   -4.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851    2.4927   -4.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -0.5522   -5.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -0.8874   -3.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    0.6301   -4.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -0.6288   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    0.0261   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    1.6852   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -0.6818    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -0.4452    3.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    1.0919    4.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    0.3018    3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.8334    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -2.5838    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813   -2.4606    2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -1.8680    5.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -1.3489    6.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -1.3259    6.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990    3.0286    3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    4.9616    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    5.2385   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    3.3142   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
 28 29  2  0
 11 10  1  0
 23 24  2  0
 10 21  1  0
 24 25  1  0
 11 12  1  0
 23 29  1  0
 21 20  1  0
 12 14  1  0
 20 19  1  0
  2  3  1  0
  4  2  2  3
 19 14  2  0
  5  4  1  0
 14 15  1  0
 29  6  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  8 23  1  0
 17 18  2  0
 18 19  1  0
  8  7  2  0
 10 42  1  6
 25 26  2  0
 26 27  1  0
  2  1  1  0
 21 22  2  0
 26 28  1  0
 12 13  2  0
  6  5  1  0
  5 37  1  0
  5 38  1  0
  4 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
 25 50  1  0
 28 52  1  0
 24 49  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
 11 43  1  0
 20 48  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 27 51  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₂₃N₃O₃

Average Mass

389.4550 Da

Monoisotopic Mass

389.17394 Da

IUPAC Name

(3S)-3-{[6-hydroxy-1-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

Traditional Name

(3S)-3-{[6-hydroxy-1-(3-methylbut-2-en-1-yl)indol-3-yl]methyl}-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C2C(=C1[H])N(C([H])=C2C([H])([H])[C@]1([H])N([H])C(=O)C2=C(N([H])C1=O)C([H])=C([H])C([H])=C2[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H23N3O3/c1-14(2)9-10-26-13-15(17-8-7-16(27)12-21(17)26)11-20-23(29)24-19-6-4-3-5-18(19)22(28)25-20/h3-9,12-13,20,27H,10-11H2,1-2H3,(H,24,29)(H,25,28)/t20-/m0/s1

InChI Key

HYQKMMLPLDEDQP-FQEVSTJZSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sp. PSU-RSPG185	JEOL database	Rukachaisirikul, V., et. al, Tetrahedron 69, 11116 (2013)

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	3.3	ALOGPS
logP	4.24	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.53 m³·mol⁻¹	ChemAxon
Polarizability	42.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

Chemspider ID

35003405

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102228311

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rukachaisirikul, V., et al. (2013). Rukachaisirikul, V., et. al, Tetrahedron 69, 11116 (2013). Tetrahedron.

Showing NP-Card for asperdiazapinone D (NP0042780)

MOL for NP0042780 (asperdiazapinone D)

3D MOL for NP0042780 (asperdiazapinone D)

3D SDF for NP0042780 (asperdiazapinone D)

3D-SDF for NP0042780 (asperdiazapinone D)

PDB for NP0042780 (asperdiazapinone D)

3D PDB for NP0042780 (asperdiazapinone D)

SMILES for NP0042780 (asperdiazapinone D)

INCHI for NP0042780 (asperdiazapinone D)

Structure for NP0042780 (asperdiazapinone D)

3D Structure for NP0042780 (asperdiazapinone D)