NP-MRD: Showing NP-Card for 3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1e,3e)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4h-cyclopenta[b]indol-1-ylidene]-3-methoxy-4h-cyclopenta[b]indol-2-one (NP0211744)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 10:09:31 UTC

Updated at

2022-09-05 10:09:31 UTC

NP-MRD ID

NP0211744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1e,3e)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4h-cyclopenta[b]indol-1-ylidene]-3-methoxy-4h-cyclopenta[b]indol-2-one

Description

Dimethoxyscytonemin belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. 3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1e,3e)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4h-cyclopenta[b]indol-1-ylidene]-3-methoxy-4h-cyclopenta[b]indol-2-one was first documented in 2004 (PMID: 15104503). Based on a literature review very few articles have been published on dimethoxyscytonemin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052212092D          

 46 53  0  0  0  0            999 V2000
   10.4463   -1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6361   -1.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0963   -1.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3666   -2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4472   -3.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9073   -4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1777   -4.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0971   -3.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268   -3.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2160   -2.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691   -2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -0.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555    0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760    0.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8969    2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    3.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0402    4.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8588    4.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1795    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3568    3.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0362    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8775    2.2260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5544    1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3578    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6824    0.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3149    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909   -0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8035   -2.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.8885    0.0000 C   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
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  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
 22 28  1  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
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 29 37  2  0  0  0  0
 17 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  2  0  0  0  0
 11 39  1  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
 38 46  1  0  0  0  0
 41 46  1  0  0  0  0
M  END

     RDKit          3D

 74 81  0  0  0  0  0  0  0  0999 V2000
    5.0766   -2.0980   -2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186   -2.2845   -1.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -1.1784   -0.6413 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5228   -0.4378    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029    0.9426    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261    1.6821    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    1.0420    2.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7045    1.7781    3.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006   -0.3164    2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -1.0531    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -1.3895   -0.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9379   -2.4309    0.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -2.7169    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -0.1909   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    0.5974    0.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    0.1203   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    0.8253   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460    1.2346   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    1.3238   -2.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    1.5578   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    1.9219   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665    2.2472   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3152    1.4855   -0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5154    1.7475   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5887    2.8056    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8253    3.0569    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627    3.5755    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656    3.3001    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    1.3428    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154    1.3862    1.7930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    0.9907    2.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    0.8508    4.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    0.3817    4.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    0.0640    4.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    0.2081    2.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    0.6789    2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    0.9019    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -0.8419   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -1.6369   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -2.5160   -2.7903 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882   -2.3375   -3.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -3.0333   -4.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -2.7280   -5.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -1.7032   -5.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -1.0269   -4.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -1.2809   -3.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548   -1.2975   -2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -1.8374   -3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -3.0164   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -0.4536   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548    1.5171   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911    2.7512    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    2.0007    4.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824   -0.8563    3.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764   -2.1131    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   -3.6347    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -1.9715    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -3.1217    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735    1.9860   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2355    0.6552   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4068    1.1445   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1094    2.6334    2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6159    4.3848    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969    3.8890    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114    1.6616    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154    1.0999    4.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.2567    5.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -0.3217    4.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821   -0.1014    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -3.2680   -2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618   -3.8327   -5.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -3.2665   -6.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -1.4462   -5.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -0.2896   -3.7941 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 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 33  2  0
 33 32  1  0
 32 31  2  0
 31 30  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
 31 36  1  0
 46 38  1  0
 28 22  1  0
 30 29  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
 35 69  1  0
 34 68  1  0
 33 67  1  0
 32 66  1  0
 30 65  1  0
 40 70  1  0
 42 71  1  0
 43 72  1  0
 44 73  1  0
 45 74  1  0
M  END


  Mrv1652309052212092D          

 46 53  0  0  0  0            999 V2000
   10.4463   -1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6361   -1.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0963   -1.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3666   -2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4472   -3.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9073   -4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1777   -4.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0971   -3.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268   -3.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2160   -2.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691   -2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -0.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555    0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760    0.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8969    2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    3.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0402    4.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8588    4.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1795    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3568    3.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0362    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8775    2.2260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5544    1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3578    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6824    0.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3149    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909   -0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8035   -2.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.8885    0.0000 C   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
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  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
 22 28  1  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
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 29 37  2  0  0  0  0
 17 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  2  0  0  0  0
 11 39  1  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
 38 46  1  0  0  0  0
 41 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211744

> <DATABASE_NAME>
NP-MRD

> <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-TZSBJDCCSA-N

> <FORMULA>
C38H28N2O6

> <MOLECULAR_WEIGHT>
608.65

> <EXACT_MASS>
608.19473663

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
66.77936799798223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1E,3E)-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

> <JCHEM_LOGP>
7.041466505333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.585185198439296

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.839388475303144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9175480047007665

> <JCHEM_POLAR_SURFACE_AREA>
124.63999999999999

> <JCHEM_REFRACTIVITY>
175.35780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      19.500  -2.469   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.987  -2.179   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.980  -3.343   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.484  -4.798   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.997  -5.089   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.501  -6.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.494  -7.708   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.998  -9.163   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.981  -7.418   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.477  -5.963   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.467  -3.053   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.337  -4.587   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.942  -5.241   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.914  -1.579   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.369  -1.074   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.651  -0.699   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.620   0.841   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.357   1.721   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.902   1.217   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.804   3.195   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.874   4.423   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.473   5.842   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.543   7.070   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.142   8.489   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670   8.680   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.268  10.099   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.599   7.452   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.001   6.033   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.344   3.226   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      16.571   4.155   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      17.835   3.275   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.335   3.624   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.387   2.501   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.940   1.027   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.441   0.677   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.388   1.801   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.848   1.771   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.423  -1.628   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.928  -3.083   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      12.700  -4.013   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      11.436  -3.132   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.937  -3.482   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.884  -2.358   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.331  -0.885   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.830  -0.535   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.883  -1.659   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4                                                       
CONECT   11    3   12   14   39                                             
CONECT   12   11   13                                                       
CONECT   13   12                                                            
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                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22                                                       
CONECT   29   20   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   29   17                                                  
CONECT   38   16   39   46                                                  
CONECT   39   38   11   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   38   41                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₂₈N₂O₆

Average Mass

608.6500 Da

Monoisotopic Mass

608.19474 Da

IUPAC Name

3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1E,3E)-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

3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1E,3E)-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-TZSBJDCCSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Benzylether
Indole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Pyrrole
Ketone
Cyclic ketone
Dialkyl ether
Ether
Azacycle
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	7.04	ChemAxon
pKa (Strongest Acidic)	8.84	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	66.78 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00026695

Chemspider ID

8636754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10461341

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 ]
LOTUS database [Link]

Showing NP-Card for 3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1e,3e)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4h-cyclopenta[b]indol-1-ylidene]-3-methoxy-4h-cyclopenta[b]indol-2-one (NP0211744)

MOL for NP0211744 (3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1e,3e)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4h-cyclopenta[b]indol-1-ylidene]-3-methoxy-4h-cyclopenta[b]indol-2-one)

3D MOL for NP0211744 (3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1e,3e)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4h-cyclopenta[b]indol-1-ylidene]-3-methoxy-4h-cyclopenta[b]indol-2-one)

3D SDF for NP0211744 (3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1e,3e)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4h-cyclopenta[b]indol-1-ylidene]-3-methoxy-4h-cyclopenta[b]indol-2-one)

3D-SDF for NP0211744 (3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1e,3e)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4h-cyclopenta[b]indol-1-ylidene]-3-methoxy-4h-cyclopenta[b]indol-2-one)

PDB for NP0211744 (3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1e,3e)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4h-cyclopenta[b]indol-1-ylidene]-3-methoxy-4h-cyclopenta[b]indol-2-one)

3D PDB for NP0211744 (3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1e,3e)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4h-cyclopenta[b]indol-1-ylidene]-3-methoxy-4h-cyclopenta[b]indol-2-one)

SMILES for NP0211744 (3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1e,3e)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4h-cyclopenta[b]indol-1-ylidene]-3-methoxy-4h-cyclopenta[b]indol-2-one)

INCHI for NP0211744 (3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1e,3e)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4h-cyclopenta[b]indol-1-ylidene]-3-methoxy-4h-cyclopenta[b]indol-2-one)

Structure for NP0211744 (3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1e,3e)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4h-cyclopenta[b]indol-1-ylidene]-3-methoxy-4h-cyclopenta[b]indol-2-one)

3D Structure for NP0211744 (3-[(4-hydroxyphenyl)(methoxy)methyl]-1-[(1e,3e)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4h-cyclopenta[b]indol-1-ylidene]-3-methoxy-4h-cyclopenta[b]indol-2-one)