NP-MRD: Showing NP-Card for 25‐methoxy‐24‐oxokibdelone C (NP0006640)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:35:51 UTC

Updated at

2021-07-15 16:55:22 UTC

NP-MRD ID

NP0006640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25‐methoxy‐24‐oxokibdelone C

Provided By

NPAtlas

Description

25‐methoxy‐24‐oxokibdelone C is found in Kibdelosporangium. 25‐methoxy‐24‐oxokibdelone C was first documented in 2007 (PMID: 17091523). Based on a literature review very few articles have been published on 25-Methoxy-24-Oxokibdelone C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118293D          

 74 79  0  0  0  0            999 V2000
    6.2087   -0.2494    2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -1.0588    1.3099 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6411   -0.9231    0.1149 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5657    0.4084   -0.5560 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7780    0.8648   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330    0.1171   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    0.2518   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    0.1773   -2.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    0.1834   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -0.4309   -2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -0.9402   -3.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -0.5047   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    0.0421   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    0.6470   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.2016    1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    0.7178   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    1.3445    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.8482    1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    1.3871    0.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063    2.4136    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    0.0679   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802   -0.4200   -1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -0.5753   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -1.0716   -2.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -2.4699   -2.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -0.2334   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184   -0.3774   -0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732   -0.0825    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193    0.4083    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.5699    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    1.0162    2.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    0.2513    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.4091    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    0.8751    1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037    0.7545    3.0407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1740    1.8994    3.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1882    0.9177    2.8089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4758    2.0328    2.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6898   -0.3337    2.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1635   -0.3004    0.6997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4053   -1.5612    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -0.6798   -3.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2009   -1.2438   -3.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9828    0.5459    2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.9168    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798    0.0956    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -2.1563    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998   -0.9872    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -1.2862    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621   -1.7322   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4923    0.7135   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762   -0.0764   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353   -0.8251   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -1.4042   -4.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.6760    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    3.3999    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649    2.1361    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    2.6076    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274   -2.8086   -3.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203   -2.7207   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -3.0296   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.1625    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941   -0.0835    3.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    1.9523    4.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690    0.9567    3.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4296    2.2691    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316   -1.2110    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7930   -0.2659    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6723    0.5001    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5419   -1.4819   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.2612   -3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.3497   -3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -1.1177   -4.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -2.3509   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 19  4  1  0  0  0  0
 33 21  1  0  0  0  0
 16  9  1  0  0  0  0
 32 26  1  0  0  0  0
 43 12  1  0  0  0  0
 40 28  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
 11 54  1  0  0  0  0
 15 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  1  0  0  0
 36 64  1  0  0  0  0
 37 65  1  1  0  0  0
 38 66  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 40 69  1  6  0  0  0
 41 70  1  0  0  0  0
 42 71  1  0  0  0  0
 42 72  1  0  0  0  0
 43 73  1  0  0  0  0
 43 74  1  0  0  0  0
M  END

     RDKit          3D

 74 79  0  0  0  0  0  0  0  0999 V2000
    6.2087   -0.2494    2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -1.0588    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411   -0.9231    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    0.4084   -0.5560 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7780    0.8648   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330    0.1171   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    0.2518   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    0.1773   -2.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    0.1834   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -0.4309   -2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -0.9402   -3.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -0.5047   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    0.0421   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    0.6470   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.2016    1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    0.7178   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    1.3445    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.8482    1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    1.3871    0.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063    2.4136    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    0.0679   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802   -0.4200   -1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -0.5753   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -1.0716   -2.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -2.4699   -2.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -0.2334   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184   -0.3774   -0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732   -0.0825    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193    0.4083    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.5699    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    1.0162    2.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    0.2513    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.4091    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    0.8751    1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037    0.7545    3.0407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1740    1.8994    3.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1882    0.9177    2.8089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4758    2.0328    2.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6898   -0.3337    2.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1635   -0.3004    0.6997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4053   -1.5612    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -0.6798   -3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -1.2438   -3.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    0.5459    2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.9168    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798    0.0956    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -2.1563    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998   -0.9872    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -1.2862    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621   -1.7322   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4923    0.7135   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762   -0.0764   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353   -0.8251   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -1.4042   -4.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.6760    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    3.3999    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649    2.1361    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    2.6076    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274   -2.8086   -3.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203   -2.7207   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -3.0296   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.1625    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941   -0.0835    3.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    1.9523    4.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690    0.9567    3.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4296    2.2691    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316   -1.2110    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7930   -0.2659    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6723    0.5001    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5419   -1.4819   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.2612   -3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.3497   -3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -1.1177   -4.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -2.3509   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 29 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 22 42  1  0
 42 43  1  0
 19  4  1  0
 33 21  1  0
 16  9  1  0
 32 26  1  0
 43 12  1  0
 40 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  6 51  1  0
  6 52  1  0
  6 53  1  0
 11 54  1  0
 15 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 34 62  1  0
 35 63  1  1
 36 64  1  0
 37 65  1  1
 38 66  1  0
 39 67  1  0
 39 68  1  0
 40 69  1  6
 41 70  1  0
 42 71  1  0
 42 72  1  0
 43 73  1  0
 43 74  1  0
M  END


  Mrv1652306242118293D          

 74 79  0  0  0  0            999 V2000
    6.2087   -0.2494    2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -1.0588    1.3099 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6411   -0.9231    0.1149 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5657    0.4084   -0.5560 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7780    0.8648   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330    0.1171   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    0.2518   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    0.1773   -2.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    0.1834   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -0.4309   -2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -0.9402   -3.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -0.5047   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    0.0421   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    0.6470   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.2016    1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    0.7178   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    1.3445    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.8482    1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    1.3871    0.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063    2.4136    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    0.0679   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802   -0.4200   -1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -0.5753   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -1.0716   -2.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -2.4699   -2.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -0.2334   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184   -0.3774   -0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732   -0.0825    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193    0.4083    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.5699    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    1.0162    2.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    0.2513    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.4091    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    0.8751    1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037    0.7545    3.0407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1740    1.8994    3.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1882    0.9177    2.8089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4758    2.0328    2.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6898   -0.3337    2.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1635   -0.3004    0.6997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4053   -1.5612    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -0.6798   -3.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2009   -1.2438   -3.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9828    0.5459    2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.9168    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798    0.0956    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -2.1563    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998   -0.9872    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -1.2862    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621   -1.7322   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4923    0.7135   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762   -0.0764   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353   -0.8251   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -1.4042   -4.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.6760    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    3.3999    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649    2.1361    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    2.6076    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274   -2.8086   -3.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203   -2.7207   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -3.0296   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.1625    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941   -0.0835    3.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    1.9523    4.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690    0.9567    3.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4296    2.2691    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316   -1.2110    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7930   -0.2659    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6723    0.5001    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5419   -1.4819   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.2612   -3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.3497   -3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -1.1177   -4.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -2.3509   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 19  4  1  0  0  0  0
 33 21  1  0  0  0  0
 16  9  1  0  0  0  0
 32 26  1  0  0  0  0
 43 12  1  0  0  0  0
 40 28  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
 11 54  1  0  0  0  0
 15 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  1  0  0  0
 36 64  1  0  0  0  0
 37 65  1  1  0  0  0
 38 66  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 40 69  1  6  0  0  0
 41 70  1  0  0  0  0
 42 71  1  0  0  0  0
 42 72  1  0  0  0  0
 43 73  1  0  0  0  0
 43 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(OC2=C(OC([H])([H])[H])C2=C1C1=C(C(O[H])=C4C(=O)[C@@](OC([H])([H])[H])(N(C(=O)C4=C1O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]3([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H31NO12/c1-5-8-30(42-4)28(39)16-17(29(40)31(30)2)22(36)14-10(20(16)34)6-7-11-15(14)23(37)19-24(38)18-21(35)12(32)9-13(33)26(18)43-27(19)25(11)41-3/h12-13,21,32-37H,5-9H2,1-4H3/t12-,13-,21-,30+/m0/s1

> <INCHI_KEY>
FXNAZVYOHSXVQH-DZMAKTAWSA-N

> <FORMULA>
C30H31NO12

> <MOLECULAR_WEIGHT>
597.573

> <EXACT_MASS>
597.184625442

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.67151922617097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,10S,12S,13R)-5,10,12,13,15,16-hexahydroxy-3,8-dimethoxy-2-methyl-3-propyl-2,3,4,6,7,10,11,12,13,14-decahydro-1H-9-oxa-2-azahexaphene-1,4,14-trione

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.8787861193333324

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9623317737004

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.916197203004904

> <JCHEM_PKA_STRONGEST_BASIC>
-2.716619145412128

> <JCHEM_POLAR_SURFACE_AREA>
203.51999999999998

> <JCHEM_REFRACTIVITY>
151.54269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,10S,12S,13R)-5,10,12,13,15,16-hexahydroxy-3,8-dimethoxy-2-methyl-3-propyl-6,7,10,11,12,13-hexahydro-9-oxa-2-azahexaphene-1,4,14-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 79  0  0  0  0  0  0  0  0999 V2000
    6.2087   -0.2494    2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -1.0588    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411   -0.9231    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    0.4084   -0.5560 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7780    0.8648   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330    0.1171   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    0.2518   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    0.1773   -2.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    0.1834   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -0.4309   -2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -0.9402   -3.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -0.5047   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    0.0421   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    0.6470   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.2016    1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    0.7178   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    1.3445    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.8482    1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    1.3871    0.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063    2.4136    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    0.0679   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802   -0.4200   -1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -0.5753   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -1.0716   -2.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -2.4699   -2.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -0.2334   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184   -0.3774   -0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732   -0.0825    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193    0.4083    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.5699    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    1.0162    2.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    0.2513    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.4091    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    0.8751    1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037    0.7545    3.0407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1740    1.8994    3.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1882    0.9177    2.8089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4758    2.0328    2.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6898   -0.3337    2.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1635   -0.3004    0.6997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4053   -1.5612    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -0.6798   -3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -1.2438   -3.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    0.5459    2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.9168    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798    0.0956    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -2.1563    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998   -0.9872    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -1.2862    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621   -1.7322   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4923    0.7135   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762   -0.0764   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353   -0.8251   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -1.4042   -4.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.6760    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    3.3999    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649    2.1361    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    2.6076    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274   -2.8086   -3.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203   -2.7207   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -3.0296   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.1625    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941   -0.0835    3.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    1.9523    4.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690    0.9567    3.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4296    2.2691    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316   -1.2110    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7930   -0.2659    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6723    0.5001    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5419   -1.4819   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.2612   -3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.3497   -3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -1.1177   -4.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -2.3509   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 29 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 22 42  1  0
 42 43  1  0
 19  4  1  0
 33 21  1  0
 16  9  1  0
 32 26  1  0
 43 12  1  0
 40 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  6 51  1  0
  6 52  1  0
  6 53  1  0
 11 54  1  0
 15 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 34 62  1  0
 35 63  1  1
 36 64  1  0
 37 65  1  1
 38 66  1  0
 39 67  1  0
 39 68  1  0
 40 69  1  6
 41 70  1  0
 42 71  1  0
 42 72  1  0
 43 73  1  0
 43 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.209  -0.249   2.510  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.502  -1.059   1.310  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.641  -0.923   0.115  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.566   0.408  -0.556  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.778   0.865  -0.968  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.533   0.117  -1.807  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.607   0.252  -1.703  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.981   0.177  -2.873  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.167   0.183  -1.445  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.357  -0.431  -2.385  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.988  -0.940  -3.516  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.013  -0.505  -2.160  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.466   0.042  -0.984  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.263   0.647  -0.059  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.858   1.202   1.077  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.653   0.718  -0.297  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.572   1.345   0.643  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.200   1.848   1.693  0.00  0.00           O+0
HETATM   19  N   UNK     0       4.988   1.387   0.349  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.806   2.414   0.937  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.997   0.068  -0.837  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.780  -0.420  -1.883  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.129  -0.575  -1.751  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.911  -1.072  -2.809  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.146  -2.470  -2.951  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.710  -0.233  -0.552  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.018  -0.377  -0.410  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.673  -0.083   0.688  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.019   0.408   1.788  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.634   0.570   1.663  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.041   1.016   2.663  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.962   0.251   0.492  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.569   0.409   0.357  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.947   0.875   1.422  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.704   0.755   3.041  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.174   1.899   3.631  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.188   0.918   2.809  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.476   2.033   2.037  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.690  -0.334   2.116  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.163  -0.300   0.700  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.405  -1.561   0.141  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.172  -0.680  -3.197  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.201  -1.244  -3.159  0.00  0.00           C+0
HETATM   44  H   UNK     0       6.983   0.546   2.706  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.323  -0.917   3.422  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.180   0.096   2.558  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.422  -2.156   1.617  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.600  -0.987   1.043  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.611  -1.286   0.423  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.962  -1.732  -0.613  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.492   0.714  -1.973  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.176  -0.076  -2.817  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.935  -0.825  -1.321  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.531  -1.404  -4.248  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.280   1.676   1.835  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.682   3.400   0.426  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.865   2.136   0.806  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.546   2.608   2.005  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.927  -2.809  -3.971  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.220  -2.721  -2.753  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.571  -3.030  -2.168  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.149   1.163   2.334  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.594  -0.084   3.783  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.435   1.952   4.585  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.669   0.957   3.804  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.430   2.269   2.135  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.332  -1.211   2.654  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.793  -0.266   2.055  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.672   0.500   0.122  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.542  -1.482  -0.853  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.861  -1.261  -3.863  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.067   0.350  -3.676  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.629  -1.118  -4.189  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.205  -2.351  -2.920  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   49   50                                             
CONECT    4    3    5    7   19                                             
CONECT    5    4    6                                                       
CONECT    6    5   51   52   53                                             
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   54                                                       
CONECT   12   10   13   43                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   55                                                       
CONECT   16   14   17    9                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20    4                                                  
CONECT   20   19   56   57   58                                             
CONECT   21   13   22   33                                                  
CONECT   22   21   23   42                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   59   60   61                                             
CONECT   26   23   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   40                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   26                                                  
CONECT   33   32   34   21                                                  
CONECT   34   33   62                                                       
CONECT   35   29   36   37   63                                             
CONECT   36   35   64                                                       
CONECT   37   35   38   39   65                                             
CONECT   38   37   66                                                       
CONECT   39   37   40   67   68                                             
CONECT   40   39   41   28   69                                             
CONECT   41   40   70                                                       
CONECT   42   22   43   71   72                                             
CONECT   43   42   12   73   74                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54   11                                                            
CONECT   55   15                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   42                                                            
CONECT   73   43                                                            
CONECT   74   43                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  158    0
END

RDKit          3D

74 79  0  0  0  0  0  0  0  0999 V2000
    6.2087   -0.2494    2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -1.0588    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411   -0.9231    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    0.4084   -0.5560 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7780    0.8648   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330    0.1171   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    0.2518   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    0.1773   -2.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    0.1834   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -0.4309   -2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -0.9402   -3.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -0.5047   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    0.0421   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    0.6470   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.2016    1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    0.7178   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    1.3445    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.8482    1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    1.3871    0.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063    2.4136    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    0.0679   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802   -0.4200   -1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -0.5753   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -1.0716   -2.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -2.4699   -2.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -0.2334   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184   -0.3774   -0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732   -0.0825    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193    0.4083    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.5699    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    1.0162    2.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    0.2513    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.4091    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    0.8751    1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037    0.7545    3.0407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1740    1.8994    3.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1882    0.9177    2.8089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4758    2.0328    2.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6898   -0.3337    2.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1635   -0.3004    0.6997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4053   -1.5612    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -0.6798   -3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -1.2438   -3.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    0.5459    2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.9168    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798    0.0956    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -2.1563    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998   -0.9872    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -1.2862    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621   -1.7322   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4923    0.7135   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762   -0.0764   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353   -0.8251   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -1.4042   -4.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.6760    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    3.3999    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649    2.1361    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    2.6076    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274   -2.8086   -3.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203   -2.7207   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -3.0296   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.1625    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941   -0.0835    3.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    1.9523    4.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690    0.9567    3.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4296    2.2691    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316   -1.2110    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7930   -0.2659    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6723    0.5001    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5419   -1.4819   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.2612   -3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.3497   -3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -1.1177   -4.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -2.3509   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 29 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 22 42  1  0
 42 43  1  0
 19  4  1  0
 33 21  1  0
 16  9  1  0
 32 26  1  0
 43 12  1  0
 40 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  6 51  1  0
  6 52  1  0
  6 53  1  0
 11 54  1  0
 15 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 34 62  1  0
 35 63  1  1
 36 64  1  0
 37 65  1  1
 38 66  1  0
 39 67  1  0
 39 68  1  0
 40 69  1  6
 41 70  1  0
 42 71  1  0
 42 72  1  0
 43 73  1  0
 43 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₃₁NO₁₂

Average Mass

597.5730 Da

Monoisotopic Mass

597.18463 Da

IUPAC Name

(3R,10S,12S,13R)-5,10,12,13,15,16-hexahydroxy-3,8-dimethoxy-2-methyl-3-propyl-2,3,4,6,7,10,11,12,13,14-decahydro-1H-9-oxa-2-azahexaphene-1,4,14-trione

Traditional Name

(3R,10S,12S,13R)-5,10,12,13,15,16-hexahydroxy-3,8-dimethoxy-2-methyl-3-propyl-6,7,10,11,12,13-hexahydro-9-oxa-2-azahexaphene-1,4,14-trione

CAS Registry Number

Not Available

SMILES

CCCC1(OC)N(C)C(=O)C2=C(O)C3=C(CCC4=C(OC)C5=C(C(O)=C34)C(=O)C3=C(O5)[C@@H](O)C[C@H](O)[C@@H]3O)C(O)=C2C1=O

InChI Identifier

InChI=1S/C30H31NO12/c1-5-8-30(42-4)28(39)16-17(29(40)31(30)2)22(36)14-10(20(16)34)6-7-11-15(14)23(37)19-24(38)18-21(35)12(32)9-13(33)26(18)43-27(19)25(11)41-3/h12-13,21,32-37H,5-9H2,1-4H3/t12-,13-,21-,30?/m0/s1

InChI Key

FXNAZVYOHSXVQH-DZMAKTAWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kibdelosporangium	NPAtlas	17091523

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.89	ALOGPS
logP	2.88	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.92	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	151.54 m³·mol⁻¹	ChemAxon
Polarizability	61.67 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018853

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17267083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16109695

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ratnayake R, Lacey E, Tennant S, Gill JH, Capon RJ: Kibdelones: novel anticancer polyketides from a rare Australian actinomycete. Chemistry. 2007;13(5):1610-9. doi: 10.1002/chem.200601236. [PubMed:17091523 ]

Showing NP-Card for 25‐methoxy‐24‐oxokibdelone C (NP0006640)

MOL for NP0006640 (25‐methoxy‐24‐oxokibdelone C)

3D MOL for NP0006640 (25‐methoxy‐24‐oxokibdelone C)

3D SDF for NP0006640 (25‐methoxy‐24‐oxokibdelone C)

3D-SDF for NP0006640 (25‐methoxy‐24‐oxokibdelone C)

PDB for NP0006640 (25‐methoxy‐24‐oxokibdelone C)

3D PDB for NP0006640 (25‐methoxy‐24‐oxokibdelone C)

SMILES for NP0006640 (25‐methoxy‐24‐oxokibdelone C)

INCHI for NP0006640 (25‐methoxy‐24‐oxokibdelone C)

Structure for NP0006640 (25‐methoxy‐24‐oxokibdelone C)

3D Structure for NP0006640 (25‐methoxy‐24‐oxokibdelone C)