Np mrd loader

Showing NP-Card for Cordyheptapeptide D (NP0010853)

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Record Information
Version2.0
Created at2021-01-05 20:40:22 UTC
Updated at2021-07-15 17:07:15 UTC
NP-MRD IDNP0010853
Secondary Accession NumbersNone
Natural Product Identification
Common NameCordyheptapeptide D
Provided ByNPAtlasNPAtlas Logo
Description(6S,9S,12S,15S,18R,23aS)-6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(propan-2-yl)-1H,2H,3H,6H,7H,8H,9H,12H,15H,16H,17H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Cordyheptapeptide D is found in Acremonium and Acremonium persicinum. Based on a literature review very few articles have been published on (6S,9S,12S,15S,18R,23aS)-6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(propan-2-yl)-1H,2H,3H,6H,7H,8H,9H,12H,15H,16H,17H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0010853 (Cordyheptapeptide D)


  Mrv1652307012121343D          

127131  0  0  0  0            999 V2000
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   -2.6550    3.0421   -0.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9330    1.8335    0.4196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2019    1.1865   -0.6693 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.6429   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    1.5506   -2.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    2.2159   -0.4482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0191    3.7137   -0.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9263    4.4089   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    4.2571    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    2.0506   -1.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    1.2420   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    0.4313   -2.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    1.2253    0.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7419    1.6480   -0.4257 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9657    4.1363   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    5.4030   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    5.6227   -2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107    6.9259   -2.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774    4.5481   -2.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    3.2771   -2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    0.0179    0.8733 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4617   -0.8852    2.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5841   -3.7843    2.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -4.5012    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0010853 (Cordyheptapeptide D)

     RDKit          3D

127131  0  0  0  0  0  0  0  0999 V2000
   -2.5506    4.3131    2.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    3.8194    0.9906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6857    3.2333    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    3.0421   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    1.8335    0.4196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2019    1.1865   -0.6693 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.6429   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    1.5506   -2.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    2.2159   -0.4482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0191    3.7137   -0.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9263    4.4089   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    4.2571    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    2.0506   -1.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    1.2420   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    0.4313   -2.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    1.2253    0.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7419    1.6480   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    3.0118   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657    4.1363   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    5.4030   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    5.6227   -2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107    6.9259   -2.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774    4.5481   -2.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    3.2771   -2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    0.0179    0.8733 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -0.3540    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   -0.7822    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -0.8852    2.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -1.5827    0.8338 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2785   -2.9781    1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -3.7436    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -3.7843    2.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -4.5012    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5175   -3.9692   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7704   -4.6296    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -3.3728    1.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -2.3508    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002   -2.5394    0.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.0879    0.0096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2599   -0.8660   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -0.7362   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3460    0.4791   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7063    0.6217   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0010853 (Cordyheptapeptide D)


  Mrv1652307012121343D          

127131  0  0  0  0            999 V2000
   -2.5506    4.3131    2.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    3.8194    0.9906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6857    3.2333    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    3.0421   -0.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9330    1.8335    0.4196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2019    1.1865   -0.6693 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.6429   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    1.5506   -2.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    2.2159   -0.4482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0191    3.7137   -0.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9263    4.4089   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    4.2571    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    2.0506   -1.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    1.2420   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    0.4313   -2.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    1.2253    0.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7419    1.6480   -0.4257 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7252    3.0118   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657    4.1363   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    5.4030   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    5.6227   -2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107    6.9259   -2.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774    4.5481   -2.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    3.2771   -2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    0.0179    0.8733 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -0.3540    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   -0.7822    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -0.8852    2.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -1.5827    0.8338 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2785   -2.9781    1.5137 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5386   -3.7436    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -3.7843    2.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -4.5012    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9078   -5.2053    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -5.1867   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307   -4.4749    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351   -1.9446   -0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -2.1836   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505   -2.4724   -2.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -2.1342   -1.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5522   -3.4666   -1.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -4.3728   -2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -3.9692   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   -5.0577   -0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -3.3555    1.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5144   -4.2493    2.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8094   -4.6599    2.9270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7704   -4.6296    1.7637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3833   -3.3728    1.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -2.3508    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002   -2.5394    0.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.0879    0.0096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2599   -0.8660   -1.3144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7041   -0.7362   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3460    0.4791   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7063    0.6217   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4900   -0.4706   -1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8818   -0.3293   -2.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8789   -1.6937   -1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065   -1.8122   -1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -0.0553    0.9899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493   -0.0883    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    0.9579    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    1.1321    2.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    5.3381    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    3.6971    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569    4.3574    3.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257    4.7800    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604    2.8846    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311    2.4928    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4754    4.0619    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    3.7013   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370    2.7809   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567    2.1411    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    0.3492   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    1.7192    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    4.0130    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    4.6481   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587    3.8936   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    5.4089   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    5.3538    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    3.7742    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012    4.0847   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.6543   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004    2.1110    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    0.9508   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218    1.6292    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    3.9846    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399    6.2930   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998    7.2619   -2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    4.6771   -3.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999    2.4333   -3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759    0.4083    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -1.2986    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.4101    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -1.0908    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -2.8033    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -3.5178    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -3.2668    3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525   -4.5033    2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8219   -5.7777    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -5.7434   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -4.4933   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -2.0239   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -1.5029   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -1.6384   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -4.6116   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8701   -1.6556   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517    1.3486   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2060    1.5927   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62127  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010853

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H63N7O9/c1-29(2)24-36-45(61)54(7)40(27-33-17-21-35(57)22-18-33)48(64)55-23-11-14-38(55)47(63)52(5)28-41(58)49-37(25-31-12-9-8-10-13-31)46(62)53(6)39(26-32-15-19-34(56)20-16-32)43(59)51-42(30(3)4)44(60)50-36/h8-10,12-13,15-22,29-30,36-40,42,56-57H,11,14,23-28H2,1-7H3,(H,49,58)(H,50,60)(H,51,59)/t36-,37-,38-,39-,40+,42-/m0/s1

> <INCHI_KEY>
TVUQOKHAWVQQCR-AWTCUSSHSA-N

> <FORMULA>
C48H63N7O9

> <MOLECULAR_WEIGHT>
882.072

> <EXACT_MASS>
881.468726637

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
94.51055981518891

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,9S,12S,15S,18R,23aS)-6-benzyl-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(propan-2-yl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.1227503883333307

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.8026240007282

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.20188880730099

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0810339284806596

> <JCHEM_POLAR_SURFACE_AREA>
209.0

> <JCHEM_REFRACTIVITY>
239.45510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,9S,12S,15S,18R,23aS)-6-benzyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-isopropyl-2,8,17-trimethyl-15-(2-methylpropyl)-dodecahydro-3H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0010853 (Cordyheptapeptide D)

     RDKit          3D

127131  0  0  0  0  0  0  0  0999 V2000
   -2.5506    4.3131    2.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    3.8194    0.9906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6857    3.2333    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    3.0421   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    1.8335    0.4196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2019    1.1865   -0.6693 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.6429   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    1.5506   -2.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    2.2159   -0.4482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0191    3.7137   -0.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9263    4.4089   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    4.2571    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    2.0506   -1.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    1.2420   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    0.4313   -2.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    1.2253    0.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7419    1.6480   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0010853 (Cordyheptapeptide D)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.551   4.313   2.136  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.409   3.819   0.991  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.686   3.233   1.474  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.655   3.042  -0.038  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.933   1.833   0.420  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.202   1.187  -0.669  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.030   1.643  -1.189  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.168   1.551  -2.437  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.179   2.216  -0.448  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.019   3.714  -0.257  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.926   4.409  -1.621  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.282   4.257   0.374  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.349   2.051  -1.286  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.478   1.242  -1.072  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.746   0.431  -2.029  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.361   1.225   0.086  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.742   1.648  -0.426  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.725   3.012  -1.015  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.966   4.136  -0.212  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.955   5.403  -0.752  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.713   5.623  -2.084  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.711   6.926  -2.598  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.477   4.548  -2.883  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.487   3.277  -2.345  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.447   0.018   0.873  0.00  0.00           N+0
HETATM   26  C   UNK     0       5.852  -0.354   1.164  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.461  -0.782   1.410  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.462  -0.885   2.720  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.360  -1.583   0.834  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.279  -2.978   1.514  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.539  -3.744   1.307  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.584  -3.784   2.198  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.758  -4.501   1.952  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.908  -5.205   0.784  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.882  -5.187  -0.129  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.731  -4.475   0.128  0.00  0.00           C+0
HETATM   37  N   UNK     0       2.535  -1.945  -0.556  0.00  0.00           N+0
HETATM   38  C   UNK     0       1.460  -2.184  -1.422  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.751  -2.472  -2.632  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.024  -2.134  -1.075  0.00  0.00           C+0
HETATM   41  N   UNK     0      -0.552  -3.467  -1.095  0.00  0.00           N+0
HETATM   42  C   UNK     0      -0.067  -4.373  -2.156  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.518  -3.969  -0.223  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.111  -5.058  -0.553  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.937  -3.356   1.082  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.514  -4.249   2.240  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.809  -4.660   2.927  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.770  -4.630   1.764  0.00  0.00           C+0
HETATM   49  N   UNK     0      -3.383  -3.373   1.116  0.00  0.00           N+0
HETATM   50  C   UNK     0      -4.232  -2.351   0.605  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.500  -2.539   0.668  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.667  -1.088   0.010  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.260  -0.866  -1.314  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.704  -0.736  -1.468  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.346   0.479  -1.353  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.706   0.622  -1.526  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.490  -0.471  -1.828  0.00  0.00           C+0
HETATM   58  O   UNK     0      -9.882  -0.329  -2.006  0.00  0.00           O+0
HETATM   59  C   UNK     0      -7.879  -1.694  -1.949  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.506  -1.812  -1.770  0.00  0.00           C+0
HETATM   61  N   UNK     0      -3.679  -0.055   0.990  0.00  0.00           N+0
HETATM   62  C   UNK     0      -4.849  -0.088   1.927  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.750   0.958   1.249  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.603   1.132   2.565  0.00  0.00           O+0
HETATM   65  H   UNK     0      -2.216   5.338   1.900  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.660   3.697   2.254  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.157   4.357   3.074  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.726   4.780   0.407  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.660   2.885   2.542  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.131   2.493   0.813  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.475   4.062   1.524  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.936   3.701  -0.607  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.437   2.781  -0.826  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.057   2.141   1.112  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.640   0.349  -1.071  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.369   1.719   0.505  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.202   4.013   0.389  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.922   4.648  -2.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.259   3.894  -2.315  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.447   5.409  -1.407  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.163   5.354   0.481  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.462   3.774   1.356  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.101   4.085  -0.325  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.274   2.654  -2.183  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.100   2.111   0.767  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.059   0.951  -1.233  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.522   1.629   0.328  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.157   3.985   0.831  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.140   6.293  -0.147  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.600   7.262  -2.931  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.281   4.677  -3.942  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.300   2.433  -3.008  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.276   0.408   1.891  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.985  -1.299   1.695  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.455  -0.410   0.235  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.414  -1.091   1.055  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.190  -2.803   2.613  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.405  -3.518   1.155  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.530  -3.267   3.143  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.553  -4.503   2.681  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.822  -5.778   0.564  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.981  -5.743  -1.070  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.965  -4.493  -0.608  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.528  -2.024  -0.882  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.443  -1.503  -1.895  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.189  -1.638  -0.135  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.973  -4.612  -1.922  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.170  -3.758  -3.098  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.668  -5.279  -2.209  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.534  -2.338   1.204  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.976  -3.613   2.968  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.920  -5.107   1.930  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.727  -5.631   3.419  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.162  -3.876   3.647  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.661  -5.502   1.125  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.817  -4.613   2.123  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.566  -1.386  -0.124  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.779   0.073  -1.761  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.870  -1.656  -2.045  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.752   1.349  -1.128  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.206   1.593  -1.433  0.00  0.00           H+0
HETATM  122  H   UNK     0     -10.142  -0.129  -2.985  0.00  0.00           H+0
HETATM  123  H   UNK     0      -8.509  -2.554  -2.188  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.119  -2.811  -1.904  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.863  -1.146   2.319  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.675   0.524   2.819  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.784   0.089   1.420  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3    4   68                                             
CONECT    3    2   69   70   71                                             
CONECT    4    2    5   72   73                                             
CONECT    5    4    6   63   74                                             
CONECT    6    5    7   75                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   76                                             
CONECT   10    9   11   12   77                                             
CONECT   11   10   78   79   80                                             
CONECT   12   10   81   82   83                                             
CONECT   13    9   14   84                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   25   85                                             
CONECT   17   16   18   86   87                                             
CONECT   18   17   19   24                                                  
CONECT   19   18   20   88                                                  
CONECT   20   19   21   89                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   90                                                       
CONECT   23   21   24   91                                                  
CONECT   24   23   18   92                                                  
CONECT   25   16   26   27                                                  
CONECT   26   25   93   94   95                                             
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37   96                                             
CONECT   30   29   31   97   98                                             
CONECT   31   30   32   36                                                  
CONECT   32   31   33   99                                                  
CONECT   33   32   34  100                                                  
CONECT   34   33   35  101                                                  
CONECT   35   34   36  102                                                  
CONECT   36   35   31  103                                                  
CONECT   37   29   38  104                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41  105  106                                             
CONECT   41   40   42   43                                                  
CONECT   42   41  107  108  109                                             
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49  110                                             
CONECT   46   45   47  111  112                                             
CONECT   47   46   48  113  114                                             
CONECT   48   47   49  115  116                                             
CONECT   49   48   50   45                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   61  117                                             
CONECT   53   52   54  118  119                                             
CONECT   54   53   55   60                                                  
CONECT   55   54   56  120                                                  
CONECT   56   55   57  121                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57  122                                                       
CONECT   59   57   60  123                                                  
CONECT   60   59   54  124                                                  
CONECT   61   52   62   63                                                  
CONECT   62   61  125  126  127                                             
CONECT   63   61   64    5                                                  
CONECT   64   63                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    3                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   12                                                            
CONECT   83   12                                                            
CONECT   84   13                                                            
CONECT   85   16                                                            
CONECT   86   17                                                            
CONECT   87   17                                                            
CONECT   88   19                                                            
CONECT   89   20                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   26                                                            
CONECT   94   26                                                            
CONECT   95   26                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   30                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   40                                                            
CONECT  106   40                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   42                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
CONECT  120   55                                                            
CONECT  121   56                                                            
CONECT  122   58                                                            
CONECT  123   59                                                            
CONECT  124   60                                                            
CONECT  125   62                                                            
CONECT  126   62                                                            
CONECT  127   62                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  262    0
END
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3D PDB for NP0010853 (Cordyheptapeptide D)

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SMILES for NP0010853 (Cordyheptapeptide D)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
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INCHI for NP0010853 (Cordyheptapeptide D)
InChI=1S/C48H63N7O9/c1-29(2)24-36-45(61)54(7)40(27-33-17-21-35(57)22-18-33)48(64)55-23-11-14-38(55)47(63)52(5)28-41(58)49-37(25-31-12-9-8-10-13-31)46(62)53(6)39(26-32-15-19-34(56)20-16-32)43(59)51-42(30(3)4)44(60)50-36/h8-10,12-13,15-22,29-30,36-40,42,56-57H,11,14,23-28H2,1-7H3,(H,49,58)(H,50,60)(H,51,59)/t36-,37-,38-,39-,40+,42-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC48H63N7O9
Average Mass882.0720 Da
Monoisotopic Mass881.46873 Da
IUPAC Name(6S,9S,12S,15S,18R,23aS)-6-benzyl-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(propan-2-yl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone
Traditional Name(6S,9S,12S,15S,18R,23aS)-6-benzyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-isopropyl-2,8,17-trimethyl-15-(2-methylpropyl)-dodecahydro-3H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone
CAS Registry NumberNot Available
SMILES
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=C(O)C=C2)N(C)C1=O)C(C)C
InChI Identifier
InChI=1S/C48H63N7O9/c1-29(2)24-36-45(61)54(7)40(27-33-17-21-35(57)22-18-33)48(64)55-23-11-14-38(55)47(63)52(5)28-41(58)49-37(25-31-12-9-8-10-13-31)46(62)53(6)39(26-32-15-19-34(56)20-16-32)43(59)51-42(30(3)4)44(60)50-36/h8-10,12-13,15-22,29-30,36-40,42,56-57H,11,14,23-28H2,1-7H3,(H,49,58)(H,50,60)(H,51,59)/t36-,37-,38-,39-,40+,42-/m0/s1
InChI KeyTVUQOKHAWVQQCR-AWTCUSSHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
AcremoniumNPAtlas
Acremonium persicinumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Macrolactam
    • 

  • Alpha-amino acid or derivatives
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Pyrrolidine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.28ALOGPS
logP3.12ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.2ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area209 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity239.46 m³·mol⁻¹ChemAxon
Polarizability94.51 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA013968  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28517834  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60155154  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References