NP-MRD: Showing NP-Card for Dimethoxyscytonemin (NP0005248)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 02:32:49 UTC

Updated at

2021-07-15 16:51:27 UTC

NP-MRD ID

NP0005248

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dimethoxyscytonemin

Provided By

NPAtlas

Description

Dimethoxyscytonemin is found in Cyanobacterium and Scytonema sp.. Dimethoxyscytonemin was first documented in 2004 (PMID: 15104503). Based on a literature review very few articles have been published on 3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1E,3Z)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-1H,2H,3H,4H-cyclopenta[b]indol-1-ylidene]-3-methoxy-1H,2H,3H,4H-cyclopenta[b]indol-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121113D          

 74 81  0  0  0  0            999 V2000
   -1.6763   -0.8004   -2.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -0.8621   -1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    0.0324   -0.8397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0326   -0.7355   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986   -0.1826   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -0.8840   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169   -2.1452    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438   -2.9078    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827   -2.7232    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -2.0031    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    1.1124    0.0510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4236    1.9525    0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    2.9945    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    0.7755    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    0.4528    2.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    0.8775    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066    0.1543    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    0.3241    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    1.3262    0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -0.8777    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -1.0927    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -0.1587    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    0.1723    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774    1.0180    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1870    1.5491   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    2.4049   -1.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669    1.2225   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751    0.3757   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.7674    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -3.0230    2.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -3.2866    2.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804   -4.4767    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -4.5846    3.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -3.5180    3.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.3650    2.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -2.1813    2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687   -1.2002    1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    1.6721   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    1.9628   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    2.7526   -1.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    3.0011   -2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.7187   -3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    3.7947   -3.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    3.1400   -3.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    2.4308   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    2.3226   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -1.0660   -3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.1961   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -1.5884   -2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    0.5690   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    0.8129   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4404   -0.5108   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2644   -2.5289    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169   -3.7270    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -2.4636    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    3.6384    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    3.6326    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    2.6543    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -2.0666    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069   -0.2614    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    1.2697    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    2.8239   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    1.6350   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    0.0893   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -3.6752    2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -5.3142    3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -5.4869    3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -3.6004    3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -1.5892    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    3.1290   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    4.2329   -4.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    4.3551   -4.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    3.1790   -3.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.8969   -1.4315 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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 10  4  1  0  0  0  0
 39 11  1  0  0  0  0
 46 41  1  0  0  0  0
 37 17  1  0  0  0  0
 46 38  1  0  0  0  0
 28 22  1  0  0  0  0
 37 29  2  0  0  0  0
 36 31  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  3 50  1  6  0  0  0
  5 51  1  0  0  0  0
  6 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 21 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 30 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 40 70  1  0  0  0  0
 42 71  1  0  0  0  0
 43 72  1  0  0  0  0
 44 73  1  0  0  0  0
 45 74  1  0  0  0  0
M  END

     RDKit          3D

 74 81  0  0  0  0  0  0  0  0999 V2000
   -1.6763   -0.8004   -2.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -0.8621   -1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    0.0324   -0.8397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0326   -0.7355   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986   -0.1826   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -0.8840   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169   -2.1452    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438   -2.9078    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827   -2.7232    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -2.0031    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    1.1124    0.0510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4236    1.9525    0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    2.9945    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    0.7755    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    0.4528    2.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    0.8775    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066    0.1543    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    0.3241    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    1.3262    0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -0.8777    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -1.0927    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -0.1587    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    0.1723    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774    1.0180    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1870    1.5491   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    2.4049   -1.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669    1.2225   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751    0.3757   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.7674    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -3.0230    2.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -3.2866    2.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804   -4.4767    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -4.5846    3.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -3.5180    3.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.3650    2.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -2.1813    2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687   -1.2002    1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    1.6721   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    1.9628   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    2.7526   -1.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    3.0011   -2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.7187   -3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    3.7947   -3.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    3.1400   -3.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    2.4308   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    2.3226   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -1.0660   -3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.1961   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -1.5884   -2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    0.5690   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    0.8129   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4404   -0.5108   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2644   -2.5289    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169   -3.7270    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -2.4636    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    3.6384    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    3.6326    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    2.6543    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -2.0666    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069   -0.2614    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    1.2697    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    2.8239   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    1.6350   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    0.0893   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -3.6752    2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -5.3142    3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -5.4869    3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -3.6004    3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -1.5892    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    3.1290   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    4.2329   -4.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    4.3551   -4.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    3.1790   -3.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.8969   -1.4315 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 16 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 10  4  1  0
 39 11  1  0
 46 41  1  0
 37 17  1  0
 46 38  1  0
 28 22  1  0
 37 29  2  0
 36 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  6
  5 51  1  0
  6 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 21 59  1  0
 23 60  1  0
 24 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 30 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 40 70  1  0
 42 71  1  0
 43 72  1  0
 44 73  1  0
 45 74  1  0
M  END


  Mrv1652306242121113D          

 74 81  0  0  0  0            999 V2000
   -1.6763   -0.8004   -2.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -0.8621   -1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    0.0324   -0.8397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0326   -0.7355   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986   -0.1826   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -0.8840   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169   -2.1452    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438   -2.9078    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827   -2.7232    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -2.0031    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    1.1124    0.0510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4236    1.9525    0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    2.9945    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    0.7755    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    0.4528    2.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    0.8775    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066    0.1543    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    0.3241    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    1.3262    0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -0.8777    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -1.0927    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -0.1587    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    0.1723    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774    1.0180    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1870    1.5491   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    2.4049   -1.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669    1.2225   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751    0.3757   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.7674    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -3.0230    2.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -3.2866    2.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804   -4.4767    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -4.5846    3.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -3.5180    3.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.3650    2.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -2.1813    2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687   -1.2002    1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    1.6721   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    1.9628   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    2.7526   -1.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    3.0011   -2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.7187   -3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    3.7947   -3.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    3.1400   -3.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    2.4308   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    2.3226   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -1.0660   -3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.1961   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -1.5884   -2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    0.5690   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    0.8129   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4404   -0.5108   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2644   -2.5289    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169   -3.7270    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -2.4636    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    3.6384    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    3.6326    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    2.6543    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -2.0666    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069   -0.2614    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    1.2697    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    2.8239   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    1.6350   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    0.0893   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -3.6752    2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -5.3142    3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -5.4869    3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -3.6004    3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -1.5892    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    3.1290   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    4.2329   -4.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    4.3551   -4.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    3.1790   -3.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.8969   -1.4315 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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 10  4  1  0  0  0  0
 39 11  1  0  0  0  0
 46 41  1  0  0  0  0
 37 17  1  0  0  0  0
 46 38  1  0  0  0  0
 28 22  1  0  0  0  0
 37 29  2  0  0  0  0
 36 31  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  3 50  1  6  0  0  0
  5 51  1  0  0  0  0
  6 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 21 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 30 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 40 70  1  0  0  0  0
 42 71  1  0  0  0  0
 43 72  1  0  0  0  0
 44 73  1  0  0  0  0
 45 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005248

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C2/C(=O)/C(/C3=C2N([H])C2=C([H])C([H])=C([H])C([H])=C32)=C2/C(=O)[C@@](OC([H])([H])[H])(C3=C2C2=C([H])C([H])=C([H])C([H])=C2N3[H])[C@@]([H])(OC([H])([H])[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H28N2O6/c1-45-37(21-13-17-23(42)18-14-21)38(46-2)35-30(25-8-4-6-10-28(25)40-35)32(36(38)44)31-29-24-7-3-5-9-27(24)39-33(29)26(34(31)43)19-20-11-15-22(41)16-12-20/h3-19,37,39-42H,1-2H3/b26-19-,32-31+/t37-,38-/m0/s1

> <INCHI_KEY>
LYBUQCYMUDBGSN-OXZYRTFQSA-N

> <FORMULA>
C38H28N2O6

> <MOLECULAR_WEIGHT>
608.65

> <EXACT_MASS>
608.19473663

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
66.33548080441102

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(S)-(4-hydroxyphenyl)(methoxy)methyl]-1-[(1E,3Z)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-1H,2H,3H,4H-cyclopenta[b]indol-1-ylidene]-3-methoxy-1H,2H,3H,4H-cyclopenta[b]indol-2-one

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
7.041466505333332

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.509304132135739

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.415304900454398

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9175480047008633

> <JCHEM_POLAR_SURFACE_AREA>
124.63999999999999

> <JCHEM_REFRACTIVITY>
175.35780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(S)-(4-hydroxyphenyl)(methoxy)methyl]-1-[(1E,3Z)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4H-cyclopenta[b]indol-1-ylidene]-3-methoxy-4H-cyclopenta[b]indol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 81  0  0  0  0  0  0  0  0999 V2000
   -1.6763   -0.8004   -2.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -0.8621   -1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    0.0324   -0.8397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0326   -0.7355   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986   -0.1826   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -0.8840   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169   -2.1452    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438   -2.9078    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827   -2.7232    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -2.0031    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    1.1124    0.0510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4236    1.9525    0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    2.9945    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    0.7755    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    0.4528    2.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    0.8775    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066    0.1543    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    0.3241    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    1.3262    0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -0.8777    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -1.0927    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -0.1587    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    0.1723    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774    1.0180    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1870    1.5491   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    2.4049   -1.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669    1.2225   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751    0.3757   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.7674    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -3.0230    2.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -3.2866    2.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804   -4.4767    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -4.5846    3.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -3.5180    3.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.3650    2.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -2.1813    2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687   -1.2002    1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    1.6721   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    1.9628   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    2.7526   -1.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    3.0011   -2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.7187   -3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    3.7947   -3.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    3.1400   -3.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    2.4308   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    2.3226   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -1.0660   -3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.1961   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -1.5884   -2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    0.5690   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    0.8129   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4404   -0.5108   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2644   -2.5289    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169   -3.7270    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -2.4636    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    3.6384    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    3.6326    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    2.6543    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -2.0666    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069   -0.2614    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    1.2697    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    2.8239   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    1.6350   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    0.0893   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -3.6752    2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -5.3142    3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -5.4869    3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -3.6004    3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -1.5892    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    3.1290   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    4.2329   -4.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    4.3551   -4.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    3.1790   -3.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.8969   -1.4315 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 16 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 10  4  1  0
 39 11  1  0
 46 41  1  0
 37 17  1  0
 46 38  1  0
 28 22  1  0
 37 29  2  0
 36 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  6
  5 51  1  0
  6 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 21 59  1  0
 23 60  1  0
 24 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 30 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 40 70  1  0
 42 71  1  0
 43 72  1  0
 44 73  1  0
 45 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      -1.676  -0.800  -2.579  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.886  -0.862  -1.215  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.867   0.032  -0.840  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.033  -0.736  -0.399  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.299  -0.183  -0.522  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.443  -0.884  -0.149  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.217  -2.145   0.343  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.344  -2.908   0.740  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.983  -2.723   0.477  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.854  -2.003   0.097  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.370   1.112   0.051  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.424   1.952   0.428  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.001   2.994   1.246  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.524   0.776   1.132  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.798   0.453   2.302  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.097   0.878   0.730  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.907   0.154   1.162  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.313   0.324   0.828  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.830   1.326   0.347  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.030  -0.878   1.190  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.338  -1.093   0.994  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.248  -0.159   0.382  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.380   0.172   1.092  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.377   1.018   0.622  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.187   1.549  -0.655  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.196   2.405  -1.135  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.067   1.222  -1.357  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.075   0.376  -0.883  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.041  -1.767   1.754  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.037  -3.023   2.249  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.769  -3.287   2.575  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.280  -4.477   3.092  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.064  -4.585   3.322  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.874  -3.518   3.034  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.367  -2.365   2.530  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.029  -2.181   2.277  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.769  -1.200   1.758  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.113   1.672  -0.523  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.441   1.963  -0.788  0.00  0.00           C+0
HETATM   40  N   UNK     0      -1.550   2.753  -1.845  0.00  0.00           N+0
HETATM   41  C   UNK     0      -0.325   3.001  -2.328  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.006   3.719  -3.443  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.320   3.795  -3.817  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.254   3.140  -3.052  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.881   2.431  -1.936  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.588   2.323  -1.507  0.00  0.00           C+0
HETATM   47  H   UNK     0      -2.671  -1.066  -3.055  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.322   0.196  -2.900  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.920  -1.588  -2.884  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.135   0.569  -1.828  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.450   0.813  -0.910  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.440  -0.511  -0.226  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.264  -2.529   0.656  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.817  -3.727   0.869  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.870  -2.464   0.181  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.246   3.638   0.736  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.883   3.633   1.441  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.614   2.654   2.227  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.713  -2.067   1.337  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.507  -0.261   2.102  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.259   1.270   1.188  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.046   2.824  -2.087  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.914   1.635  -2.347  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.215   0.089  -1.443  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.863  -3.675   2.366  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.934  -5.314   3.314  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.490  -5.487   3.724  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.954  -3.600   3.214  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.075  -1.589   2.282  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.461   3.129  -2.251  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.745   4.233  -4.047  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.611   4.355  -4.688  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.309   3.179  -3.323  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.669   1.897  -1.432  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   11   50                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6   51                                                  
CONECT    6    5    7   52                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   53                                                       
CONECT    9    7   10   54                                                  
CONECT   10    9    4   55                                                  
CONECT   11    3   12   14   39                                             
CONECT   12   11   13                                                       
CONECT   13   12   56   57   58                                             
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   38                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   29                                                  
CONECT   21   20   22   59                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   60                                                  
CONECT   24   23   25   61                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   62                                                       
CONECT   27   25   28   63                                                  
CONECT   28   27   22   64                                                  
CONECT   29   20   30   37                                                  
CONECT   30   29   31   65                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   66                                                  
CONECT   33   32   34   67                                                  
CONECT   34   33   35   68                                                  
CONECT   35   34   36   69                                                  
CONECT   36   35   37   31                                                  
CONECT   37   36   17   29                                                  
CONECT   38   16   39   46                                                  
CONECT   39   38   40   11                                                  
CONECT   40   39   41   70                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   71                                                  
CONECT   43   42   44   72                                                  
CONECT   44   43   45   73                                                  
CONECT   45   44   46   74                                                  
CONECT   46   45   41   38                                                  
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   30                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   35                                                            
CONECT   70   40                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   44                                                            
CONECT   74   45                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  162    0
END

RDKit          3D

74 81  0  0  0  0  0  0  0  0999 V2000
   -1.6763   -0.8004   -2.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -0.8621   -1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    0.0324   -0.8397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0326   -0.7355   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986   -0.1826   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -0.8840   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169   -2.1452    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438   -2.9078    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827   -2.7232    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -2.0031    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    1.1124    0.0510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4236    1.9525    0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    2.9945    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    0.7755    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    0.4528    2.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    0.8775    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066    0.1543    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    0.3241    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    1.3262    0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -0.8777    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -1.0927    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -0.1587    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    0.1723    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774    1.0180    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1870    1.5491   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    2.4049   -1.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669    1.2225   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751    0.3757   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.7674    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -3.0230    2.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -3.2866    2.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804   -4.4767    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -4.5846    3.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -3.5180    3.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.3650    2.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -2.1813    2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687   -1.2002    1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    1.6721   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    1.9628   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    2.7526   -1.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    3.0011   -2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.7187   -3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    3.7947   -3.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    3.1400   -3.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    2.4308   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    2.3226   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -1.0660   -3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.1961   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -1.5884   -2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    0.5690   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    0.8129   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4404   -0.5108   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2644   -2.5289    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169   -3.7270    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -2.4636    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    3.6384    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    3.6326    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    2.6543    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -2.0666    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069   -0.2614    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    1.2697    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    2.8239   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    1.6350   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    0.0893   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -3.6752    2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -5.3142    3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -5.4869    3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -3.6004    3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -1.5892    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    3.1290   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    4.2329   -4.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    4.3551   -4.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    3.1790   -3.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.8969   -1.4315 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 16 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 10  4  1  0
 39 11  1  0
 46 41  1  0
 37 17  1  0
 46 38  1  0
 28 22  1  0
 37 29  2  0
 36 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  6
  5 51  1  0
  6 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 21 59  1  0
 23 60  1  0
 24 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 30 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 40 70  1  0
 42 71  1  0
 43 72  1  0
 44 73  1  0
 45 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₈H₂₈N₂O₆

Average Mass

608.6500 Da

Monoisotopic Mass

608.19474 Da

IUPAC Name

(3R)-3-[(S)-(4-hydroxyphenyl)(methoxy)methyl]-1-[(1E,3Z)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-1H,2H,3H,4H-cyclopenta[b]indol-1-ylidene]-3-methoxy-1H,2H,3H,4H-cyclopenta[b]indol-2-one

Traditional Name

(3R)-3-[(S)-(4-hydroxyphenyl)(methoxy)methyl]-1-[(1E,3Z)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4H-cyclopenta[b]indol-1-ylidene]-3-methoxy-4H-cyclopenta[b]indol-2-one

CAS Registry Number

Not Available

SMILES

COC(C1=CC=C(O)C=C1)C1(OC)C(=O)\C(=C2\C(=O)\C(=C/C3=CC=C(O)C=C3)C3=C2C2=CC=CC=C2N3)C2=C1NC1=CC=CC=C21

InChI Identifier

InChI=1S/C38H28N2O6/c1-45-37(21-13-17-23(42)18-14-21)38(46-2)35-30(25-8-4-6-10-28(25)40-35)32(36(38)44)31-29-24-7-3-5-9-27(24)39-33(29)26(34(31)43)19-20-11-15-22(41)16-12-20/h3-19,37,39-42H,1-2H3/b26-19-,32-31+

InChI Key

LYBUQCYMUDBGSN-OXZYRTFQSA-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
Cyanobacterium	NPAtlas	15104503
Scytonema sp.	Bacteria	KNApSAcK

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	5.61	ALOGPS
logP	7.04	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	8.42	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.64 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	175.36 m³·mol⁻¹	ChemAxon
Polarizability	66.34 Å³	ChemAxon
Number of Rings	8	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

NPA009574

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585751

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bultel-Ponce V, Felix-Theodose F, Sarthou C, Ponge JF, Bodo B: New pigments from the terrestrial cyanobacterium Scytonema sp. collected on the Mitaraka inselberg, French Guyana. J Nat Prod. 2004 Apr;67(4):678-81. doi: 10.1021/np034031u. [PubMed:15104503 ]

Showing NP-Card for Dimethoxyscytonemin (NP0005248)

MOL for NP0005248 (Dimethoxyscytonemin)

3D MOL for NP0005248 (Dimethoxyscytonemin)

3D SDF for NP0005248 (Dimethoxyscytonemin)

3D-SDF for NP0005248 (Dimethoxyscytonemin)

PDB for NP0005248 (Dimethoxyscytonemin)

3D PDB for NP0005248 (Dimethoxyscytonemin)

SMILES for NP0005248 (Dimethoxyscytonemin)

INCHI for NP0005248 (Dimethoxyscytonemin)

Structure for NP0005248 (Dimethoxyscytonemin)

3D Structure for NP0005248 (Dimethoxyscytonemin)