Np mrd loader

Showing NP-Card for methylated Neonaucleoside C (NP0030647)

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Record Information
Version2.0
Created at2021-06-19 21:56:49 UTC
Updated at2021-06-29 23:58:45 UTC
NP-MRD IDNP0030647
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethylated Neonaucleoside C
Provided ByJEOL DatabaseJEOL Logo
DescriptionMethyl (1S,3S,4R)-4-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl]-1-{[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. methylated Neonaucleoside C is found in Neonauclea sessilifolia. methylated Neonaucleoside C was first documented in 2003 (Itoh, A.,et al.). Based on a literature review very few articles have been published on methyl (1S,3S,4R)-4-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl]-1-{[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0030647 (methylated Neonaucleoside C)


  Mrv1652306192123563D          

126133  0  0  0  0            999 V2000
    0.6844   -3.2610    5.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -2.6617    4.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -1.8265    3.4436 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4911   -0.3266    3.8189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1410    0.4676    2.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    1.7200    3.0720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8178    1.5485    3.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    2.7646    3.6115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9909    2.4248    3.7846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5671    2.0326    2.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    3.8641    2.5571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8200    5.1127    3.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    4.0485    2.2747 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3722    4.9763    1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    2.7146    1.9366 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2672    2.9236    1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    0.0719    4.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -0.4151    3.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -1.3789    2.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069   -1.6534    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -1.9051    0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070   -1.6218    2.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272   -1.8965    1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -2.0880    2.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6382   -3.5986    1.9523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596   -4.2088    1.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2576   -4.4679    1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -5.2785    2.8042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -5.3841    3.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -6.0936    4.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -6.0205    4.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -5.2704    3.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -4.5713    2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -4.6223    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -4.0643    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -3.2296    0.0658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2689   -1.7161    0.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2623   -0.7310   -0.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9714    0.5689   -0.3684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3538    0.1361   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    0.4664   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939    1.1761   -1.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    1.3366   -2.5181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1527    2.4134   -3.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    1.9765   -4.7169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6770    1.2096   -5.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    0.7507   -6.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9941   -0.0956   -7.3126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7213   -1.2578   -6.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634    1.9394   -7.5975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0008    1.4899   -8.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884    2.8435   -6.9103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7023    4.0091   -7.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080    3.2430   -5.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0373    4.0141   -4.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    1.6701   -1.4563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6459    1.9271   -2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    3.0500   -1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -0.7373    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790   -0.7246    1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -1.5596    1.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -3.6644   -0.8757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2441   -3.1374   -2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -3.5587   -2.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -2.1358   -2.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -1.6364   -3.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -3.4084   -0.2557 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4672   -3.7811   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -3.8231    6.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6860   -2.7347    5.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -2.0387    3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -0.1487    4.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    2.0734    3.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    3.1005    4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    1.5876    4.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537    3.2813    4.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495    1.3600    2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    3.6161    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    5.7649    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    4.5133    3.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    4.9070    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732    2.3341    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    2.0279    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    0.1107    3.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032   -1.1502    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091   -2.9055    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450   -1.8396    2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -1.5764    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -4.1933    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -3.7689    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -5.2126    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -5.7341    3.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -6.6792    4.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -6.5564    5.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -5.2211    3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -3.9831    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2234   -0.5324   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4440    0.1950   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    0.4014   -3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for NP0030647 (methylated Neonaucleoside C)

     RDKit          3D

126133  0  0  0  0  0  0  0  0999 V2000
    0.6844   -3.2610    5.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -2.6617    4.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -1.8265    3.4436 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4911   -0.3266    3.8189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1410    0.4676    2.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    1.7200    3.0720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8178    1.5485    3.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    2.7646    3.6115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9909    2.4248    3.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    2.0326    2.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    3.8641    2.5571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8200    5.1127    3.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    4.0485    2.2747 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3722    4.9763    1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    2.7146    1.9366 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2672    2.9236    1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    0.0719    4.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -0.4151    3.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -1.3789    2.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069   -1.6534    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -1.9051    0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070   -1.6218    2.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272   -1.8965    1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -2.0880    2.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6382   -3.5986    1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -4.2088    1.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2576   -4.4679    1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -5.2785    2.8042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -5.3841    3.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -6.0936    4.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -6.0205    4.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -5.2704    3.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -4.5713    2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -4.6223    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -4.0643    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -3.2296    0.0658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2689   -1.7161    0.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2623   -0.7310   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714    0.5689   -0.3684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3538    0.1361   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    0.4664   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939    1.1761   -1.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    1.3366   -2.5181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1527    2.4134   -3.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    1.9765   -4.7169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6770    1.2096   -5.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    0.7507   -6.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9941   -0.0956   -7.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -1.2578   -6.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634    1.9394   -7.5975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0008    1.4899   -8.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884    2.8435   -6.9103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7023    4.0091   -7.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080    3.2430   -5.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0373    4.0141   -4.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    1.6701   -1.4563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6459    1.9271   -2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    3.0500   -1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -0.7373    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790   -0.7246    1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -1.5596    1.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -3.6644   -0.8757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2441   -3.1374   -2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -3.5587   -2.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -2.1358   -2.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -1.6364   -3.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -3.4084   -0.2557 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -3.7811   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -3.8231    6.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -3.1946    5.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -2.7347    5.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -2.0387    3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -0.1487    4.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    2.0734    3.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    3.1005    4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    1.5876    4.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537    3.2813    4.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495    1.3600    2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    3.6161    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    5.7649    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    4.5133    3.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    4.9070    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732    2.3341    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    2.0279    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    0.1107    3.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032   -1.1502    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091   -2.9055    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450   -1.8396    2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -1.5764    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -4.1933    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -3.7689    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -5.2126    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -5.7341    3.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -6.6792    4.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -6.5564    5.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -5.2211    3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -3.9831    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -3.5209   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -1.4514    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -1.1804   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -0.5324   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    0.9989    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440    0.1950   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    0.4014   -3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5724    1.3777   -4.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    0.1029   -6.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    0.4784   -7.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -0.4289   -8.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -1.7868   -6.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    2.5226   -7.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451    2.2974   -9.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4627    2.3419   -6.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086    4.6247   -7.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    3.8989   -5.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489    4.1094   -3.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    2.5979   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    1.1597   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    3.1858   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    3.8631   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402   -4.7575   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -1.1514   -4.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -2.4413   -4.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -0.8897   -4.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455   -3.7280   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -3.0957   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -4.7989   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0030647 (methylated Neonaucleoside C)


  Mrv1652306192123563D          

126133  0  0  0  0            999 V2000
    0.6844   -3.2610    5.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -2.6617    4.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -1.8265    3.4436 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4911   -0.3266    3.8189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1410    0.4676    2.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    1.7200    3.0720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8178    1.5485    3.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    2.7646    3.6115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9909    2.4248    3.7846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5671    2.0326    2.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    3.8641    2.5571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8200    5.1127    3.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    4.0485    2.2747 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3722    4.9763    1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    2.7146    1.9366 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2672    2.9236    1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    0.0719    4.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -0.4151    3.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -1.3789    2.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069   -1.6534    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -1.9051    0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070   -1.6218    2.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272   -1.8965    1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -2.0880    2.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6382   -3.5986    1.9523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596   -4.2088    1.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2576   -4.4679    1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -5.2785    2.8042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -5.3841    3.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -6.0936    4.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -6.0205    4.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -5.2704    3.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -4.5713    2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -4.6223    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -4.0643    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -3.2296    0.0658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2689   -1.7161    0.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2623   -0.7310   -0.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9714    0.5689   -0.3684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3538    0.1361   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    0.4664   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939    1.1761   -1.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    1.3366   -2.5181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1527    2.4134   -3.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    1.9765   -4.7169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6770    1.2096   -5.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    0.7507   -6.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9941   -0.0956   -7.3126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7213   -1.2578   -6.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634    1.9394   -7.5975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0008    1.4899   -8.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884    2.8435   -6.9103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7023    4.0091   -7.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080    3.2430   -5.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0373    4.0141   -4.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    1.6701   -1.4563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6459    1.9271   -2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    3.0500   -1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -0.7373    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790   -0.7246    1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -1.5596    1.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -3.6644   -0.8757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2441   -3.1374   -2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -3.5587   -2.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -2.1358   -2.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -1.6364   -3.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -3.4084   -0.2557 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4672   -3.7811   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -3.8231    6.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -3.1946    5.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -2.7347    5.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -2.0387    3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -0.1487    4.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    2.0734    3.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    3.1005    4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    1.5876    4.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537    3.2813    4.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495    1.3600    2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    3.6161    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    5.7649    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    4.5133    3.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    4.9070    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732    2.3341    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    2.0279    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    0.1107    3.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032   -1.1502    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091   -2.9055    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450   -1.8396    2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -1.5764    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -4.1933    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -3.7689    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -5.2126    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -5.7341    3.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0030647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])[C@]3([H])N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(C4=C3N([H])C3=C4C([H])=C([H])C([H])=C3[H])[C@]3([H])OC(=O)C4=C([H])O[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(C([H])=C([H])[H])[C@]4([H])C3([H])[H])[C@@]2([H])C([H])=C([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H58N2O20/c1-6-18-21(23(40(57)60-4)16-62-43(18)67-45-38(55)36(53)34(51)28(14-49)65-45)12-26-32-30(20-10-8-9-11-25(20)47-32)31(33(48(26)3)42(59)61-5)27-13-22-19(7-2)44(63-17-24(22)41(58)64-27)68-46-39(56)37(54)35(52)29(15-50)66-46/h6-11,16-19,21-22,26-29,31,33-39,43-47,49-56H,1-2,12-15H2,3-5H3/t18-,19-,21+,22+,26+,27-,28-,29-,31-,33+,34-,35-,36+,37+,38-,39-,43+,44+,45+,46+/m1/s1

> <INCHI_KEY>
ZDJUMIPXCPLIMW-RRUPLMPFSA-N

> <FORMULA>
C46H58N2O20

> <MOLECULAR_WEIGHT>
958.964

> <EXACT_MASS>
958.358292276

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
95.37217254390744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,3S,4R)-4-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl]-1-{[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.8412994573333321

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.429546042794009

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90690027957577

> <JCHEM_PKA_STRONGEST_BASIC>
4.803022473374359

> <JCHEM_POLAR_SURFACE_AREA>
315.15

> <JCHEM_REFRACTIVITY>
229.74990000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,3S,4R)-4-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl]-1-{[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0030647 (methylated Neonaucleoside C)

     RDKit          3D

126133  0  0  0  0  0  0  0  0999 V2000
    0.6844   -3.2610    5.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -2.6617    4.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -1.8265    3.4436 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4911   -0.3266    3.8189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1410    0.4676    2.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    1.7200    3.0720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8178    1.5485    3.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    2.7646    3.6115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9909    2.4248    3.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    2.0326    2.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    3.8641    2.5571 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0030647 (methylated Neonaucleoside C)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.684  -3.261   5.383  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.670  -2.662   4.702  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.452  -1.827   3.444  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.491  -0.327   3.819  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.141   0.468   2.679  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.580   1.720   3.072  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.818   1.549   3.261  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.502   2.765   3.611  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.991   2.425   3.785  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.567   2.033   2.539  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.289   3.864   2.557  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.820   5.113   3.017  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.203   4.048   2.275  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.372   4.976   1.190  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.858   2.715   1.937  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.267   2.924   1.751  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.789   0.072   4.302  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.846  -0.415   3.575  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.783  -1.379   2.640  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.007  -1.653   1.850  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.997  -1.905   0.655  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.107  -1.622   2.645  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.327  -1.897   1.956  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.481  -2.088   2.297  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.638  -3.599   1.952  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.560  -4.209   1.011  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.258  -4.468   1.711  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.103  -5.279   2.804  0.00  0.00           N+0
HETATM   29  C   UNK     0      -1.231  -5.384   3.132  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.848  -6.094   4.170  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.240  -6.021   4.267  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.984  -5.270   3.359  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.353  -4.571   2.324  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.950  -4.622   2.209  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.000  -4.064   1.311  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.170  -3.230   0.066  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.269  -1.716   0.451  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.262  -0.731  -0.728  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.971   0.569  -0.368  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.354   0.136  -0.036  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.427   0.466  -0.762  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.394   1.176  -1.932  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.087   1.337  -2.518  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.153   2.413  -3.460  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.667   1.976  -4.717  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.677   1.210  -5.400  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.116   0.751  -6.690  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.994  -0.096  -7.313  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.721  -1.258  -6.526  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.463   1.939  -7.598  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.001   1.490  -8.844  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.488   2.844  -6.910  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.702   4.009  -7.722  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.008   3.243  -5.519  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.037   4.014  -4.880  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.008   1.670  -1.456  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.646   1.927  -2.074  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.061   3.050  -1.893  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.493  -0.737   1.131  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.479  -0.725   1.857  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.441  -1.560   1.327  0.00  0.00           O+0
HETATM   62  C   UNK     0       0.017  -3.664  -0.876  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.244  -3.137  -2.290  0.00  0.00           C+0
HETATM   64  O   UNK     0      -1.173  -3.559  -2.976  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.583  -2.136  -2.683  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.330  -1.636  -3.999  0.00  0.00           C+0
HETATM   67  N   UNK     0       1.379  -3.408  -0.256  0.00  0.00           N+0
HETATM   68  C   UNK     0       2.467  -3.781  -1.181  0.00  0.00           C+0
HETATM   69  H   UNK     0       0.890  -3.823   6.289  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.353  -3.195   5.063  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.686  -2.735   5.086  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.452  -2.039   3.052  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.771  -0.149   4.630  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.054   2.073   3.998  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.125   3.100   4.587  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.100   1.588   4.483  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.554   3.281   4.167  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.250   1.360   2.736  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.800   3.616   1.619  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.556   5.765   2.337  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.699   4.513   3.136  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.318   4.907   0.946  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.473   2.334   0.985  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.649   2.028   1.654  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.752   0.111   3.857  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.503  -1.150   1.174  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.309  -2.906   1.532  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.145  -1.840   2.679  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.115  -1.576   1.397  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.705  -4.193   2.871  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.605  -3.769   1.469  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.916  -5.213   0.729  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.849  -5.734   3.311  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.272  -6.679   4.878  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.751  -6.556   5.064  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.066  -5.221   3.454  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.943  -3.983   1.628  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.119  -3.521  -0.405  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.420  -1.451   1.089  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.765  -1.180  -1.591  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.223  -0.532  -1.006  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.495   0.999   0.522  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.444   0.195  -0.501  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.821   0.401  -3.031  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.572   1.378  -4.552  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.991   0.103  -6.544  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.063   0.478  -7.360  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.251  -0.429  -8.323  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.537  -1.787  -6.489  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.562   2.523  -7.824  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.345   2.297  -9.279  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.463   2.342  -6.854  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.209   4.625  -7.153  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.132   3.899  -5.598  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.749   4.109  -3.950  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.335   2.598  -0.961  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.240   1.160  -2.730  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.024   3.186  -2.377  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.303   3.863  -1.272  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.040  -4.758  -1.017  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.650  -1.151  -4.032  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.396  -2.441  -4.738  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.095  -0.890  -4.230  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.446  -3.728  -0.695  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.547  -3.096  -2.027  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.342  -4.799  -1.569  0.00  0.00           H+0
CONECT    1    2   69   70                                                  
CONECT    2    3    1   71                                                  
CONECT    3    4    2   72   24                                             
CONECT    4    3   17    5   73                                             
CONECT    5    6    4                                                       
CONECT    6    7    5   15   74                                             
CONECT    7    6    8                                                       
CONECT    8    7   11    9   75                                             
CONECT    9   10    8   76   77                                             
CONECT   10    9   78                                                       
CONECT   11    8   13   12   79                                             
CONECT   12   11   80                                                       
CONECT   13   11   15   14   81                                             
CONECT   14   13   82                                                       
CONECT   15   16   13    6   83                                             
CONECT   16   15   84                                                       
CONECT   17    4   18                                                       
CONECT   18   17   19   85                                                  
CONECT   19   24   18   20                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   86   87   88                                             
CONECT   24   19   25   89    3                                             
CONECT   25   24   26   90   91                                             
CONECT   26   27   92   67   25                                             
CONECT   27   28   35   26                                                  
CONECT   28   29   27   93                                                  
CONECT   29   34   28   30                                                  
CONECT   30   31   29   94                                                  
CONECT   31   30   32   95                                                  
CONECT   32   33   31   96                                                  
CONECT   33   32   34   97                                                  
CONECT   34   29   35   33                                                  
CONECT   35   34   27   36                                                  
CONECT   36   37   35   98   62                                             
CONECT   37   36   38   61   99                                             
CONECT   38   37   39  100  101                                             
CONECT   39   38   40  102   56                                             
CONECT   40   39   41   59                                                  
CONECT   41   42   40  103                                                  
CONECT   42   43   41                                                       
CONECT   43   56   42   44  104                                             
CONECT   44   43   45                                                       
CONECT   45   54   46   44  105                                             
CONECT   46   45   47                                                       
CONECT   47   46   50   48  106                                             
CONECT   48   49   47  107  108                                             
CONECT   49   48  109                                                       
CONECT   50   47   52   51  110                                             
CONECT   51   50  111                                                       
CONECT   52   54   50   53  112                                             
CONECT   53   52  113                                                       
CONECT   54   52   45   55  114                                             
CONECT   55   54  115                                                       
CONECT   56   43   57  116   39                                             
CONECT   57   56   58  117                                                  
CONECT   58   57  118  119                                                  
CONECT   59   40   61   60                                                  
CONECT   60   59                                                            
CONECT   61   59   37                                                       
CONECT   62  120   67   36   63                                             
CONECT   63   62   65   64                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65  121  122  123                                             
CONECT   67   26   62   68                                                  
CONECT   68   67  124  125  126                                             
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    3                                                            
CONECT   73    4                                                            
CONECT   74    6                                                            
CONECT   75    8                                                            
CONECT   76    9                                                            
CONECT   77    9                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   14                                                            
CONECT   83   15                                                            
CONECT   84   16                                                            
CONECT   85   18                                                            
CONECT   86   23                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   28                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   41                                                            
CONECT  104   43                                                            
CONECT  105   45                                                            
CONECT  106   47                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   52                                                            
CONECT  113   53                                                            
CONECT  114   54                                                            
CONECT  115   55                                                            
CONECT  116   56                                                            
CONECT  117   57                                                            
CONECT  118   58                                                            
CONECT  119   58                                                            
CONECT  120   62                                                            
CONECT  121   66                                                            
CONECT  122   66                                                            
CONECT  123   66                                                            
CONECT  124   68                                                            
CONECT  125   68                                                            
CONECT  126   68                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  266    0
END
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3D PDB for NP0030647 (methylated Neonaucleoside C)

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SMILES for NP0030647 (methylated Neonaucleoside C)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])[C@]3([H])N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(C4=C3N([H])C3=C4C([H])=C([H])C([H])=C3[H])[C@]3([H])OC(=O)C4=C([H])O[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(C([H])=C([H])[H])[C@]4([H])C3([H])[H])[C@@]2([H])C([H])=C([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0030647 (methylated Neonaucleoside C)
InChI=1S/C46H58N2O20/c1-6-18-21(23(40(57)60-4)16-62-43(18)67-45-38(55)36(53)34(51)28(14-49)65-45)12-26-32-30(20-10-8-9-11-25(20)47-32)31(33(48(26)3)42(59)61-5)27-13-22-19(7-2)44(63-17-24(22)41(58)64-27)68-46-39(56)37(54)35(52)29(15-50)66-46/h6-11,16-19,21-22,26-29,31,33-39,43-47,49-56H,1-2,12-15H2,3-5H3/t18-,19-,21+,22+,26+,27-,28-,29-,31-,33+,34-,35-,36+,37+,38-,39-,43+,44+,45+,46+/m1/s1
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Synonyms
ValueSource
Methyl (1S,3S,4R)-4-[(3R,4as,5R,6S)-5-ethenyl-1-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4ah,5H,6H-pyrano[3,4-c]pyran-3-yl]-1-{[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acidGenerator
Chemical FormulaC46H58N2O20
Average Mass958.9640 Da
Monoisotopic Mass958.35829 Da
IUPAC Namemethyl (1S,3S,4R)-4-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl]-1-{[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
Traditional Namemethyl (1S,3S,4R)-4-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl]-1-{[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])[C@]3([H])N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(C4=C3N([H])C3=C4C([H])=C([H])C([H])=C3[H])[C@]3([H])OC(=O)C4=C([H])O[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(C([H])=C([H])[H])[C@]4([H])C3([H])[H])[C@@]2([H])C([H])=C([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C46H58N2O20/c1-6-18-21(23(40(57)60-4)16-62-43(18)67-45-38(55)36(53)34(51)28(14-49)65-45)12-26-32-30(20-10-8-9-11-25(20)47-32)31(33(48(26)3)42(59)61-5)27-13-22-19(7-2)44(63-17-24(22)41(58)64-27)68-46-39(56)37(54)35(52)29(15-50)66-46/h6-11,16-19,21-22,26-29,31,33-39,43-47,49-56H,1-2,12-15H2,3-5H3/t18-,19-,21+,22+,26+,27-,28-,29-,31-,33+,34-,35-,36+,37+,38-,39-,43+,44+,45+,46+/m1/s1
InChI KeyZDJUMIPXCPLIMW-RRUPLMPFSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Neonauclea sessilifoliaJEOL database
    • Itoh, A.,et al, Phytochemistry 62, 359 (2003)
Chemical Taxonomy
ClassificationNot classified
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
logP0.48ALOGPS
logP-0.84ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area315.15 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity229.75 m³·mol⁻¹ChemAxon
Polarizability95.37 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10188657  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21577870  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Itoh, A.,et al. (2003). Itoh, A.,et al, Phytochemistry 62, 359 (2003). Phytochem..