NP-MRD: Showing NP-Card for 12-deoxo-12alpha-methoxyelliptone (NP0025245)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:25:12 UTC

Updated at

2021-06-29 23:50:04 UTC

NP-MRD ID

NP0025245

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-deoxo-12alpha-methoxyelliptone

Provided By

JEOL Database JEOL Logo

Description

12-deoxo-12alpha-methoxyelliptone is found in Millettia duchesnei. 12-deoxo-12alpha-methoxyelliptone was first documented in 2008 (Ngandeu, F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119253D          

 47 51  0  0  0  0            999 V2000
   -3.5579   -5.9537    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -6.0208    1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -4.8430    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -3.5817    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -2.4116    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -2.4685   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -3.7308   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -4.9106   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -6.0452   -0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -7.1671   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966   -1.1985   -1.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8307    0.0191   -0.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2786   -0.0979    0.2863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4895   -1.2425    1.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    1.2288   -0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    1.3372   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    0.2381   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    0.4256   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    1.6793   -2.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    2.7299   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    4.0185   -3.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    4.7239   -2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    3.9049   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    2.6034   -2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -1.1443   -1.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7335   -1.3532   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -2.3415   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -5.4750    3.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588   -5.4479    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -6.9791    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -3.4677    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546   -3.8229   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -7.7630    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -6.8794    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -7.7999   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -1.0856   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    0.0704    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -0.1271   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.7887    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -0.4185   -2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    1.8315   -3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    5.7764   -2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    4.1993   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.8936   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -3.3121   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -2.0532   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -2.4312    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 14 13  1  0  0  0  0
  7  8  1  0  0  0  0
 13 12  1  0  0  0  0
  8  3  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 25  1  0  0  0  0
  3  4  1  0  0  0  0
 17 16  2  0  0  0  0
 16 24  1  0  0  0  0
  4  5  2  0  0  0  0
 20 19  1  0  0  0  0
 11  6  1  0  0  0  0
 19 18  2  0  0  0  0
 18 17  1  0  0  0  0
 20 24  2  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  5 14  1  0  0  0  0
  3  2  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  2  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
  6  7  2  0  0  0  0
 25 26  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
  7 32  1  0  0  0  0
  4 31  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 11 36  1  6  0  0  0
 12 37  1  1  0  0  0
 25 44  1  6  0  0  0
 19 41  1  0  0  0  0
 18 40  1  0  0  0  0
 23 43  1  0  0  0  0
 22 42  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -3.5579   -5.9537    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -6.0208    1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -4.8430    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -3.5817    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -2.4116    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -2.4685   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -3.7308   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -4.9106   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -6.0452   -0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -7.1671   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966   -1.1985   -1.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8307    0.0191   -0.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2786   -0.0979    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -1.2425    1.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    1.2288   -0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    1.3372   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    0.2381   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    0.4256   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    1.6793   -2.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    2.7299   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    4.0185   -3.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    4.7239   -2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    3.9049   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    2.6034   -2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -1.1443   -1.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7335   -1.3532   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -2.3415   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -5.4750    3.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588   -5.4479    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -6.9791    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -3.4677    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546   -3.8229   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -7.7630    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -6.8794    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -7.7999   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -1.0856   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    0.0704    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -0.1271   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.7887    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -0.4185   -2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    1.8315   -3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    5.7764   -2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    4.1993   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.8936   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -3.3121   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -2.0532   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -2.4312    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 14 13  1  0
  7  8  1  0
 13 12  1  0
  8  3  2  0
 11 25  1  0
 12 15  1  0
 15 16  1  0
 17 25  1  0
  3  4  1  0
 17 16  2  0
 16 24  1  0
  4  5  2  0
 20 19  1  0
 11  6  1  0
 19 18  2  0
 18 17  1  0
 20 24  2  0
  8  9  1  0
  5  6  1  0
  9 10  1  0
  5 14  1  0
  3  2  1  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  1  0
  6  7  2  0
 25 26  1  0
  2  1  1  0
 26 27  1  0
 13 38  1  0
 13 39  1  0
  7 32  1  0
  4 31  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 11 36  1  6
 12 37  1  1
 25 44  1  6
 19 41  1  0
 18 40  1  0
 23 43  1  0
 22 42  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END


  Mrv1652306192119253D          

 47 51  0  0  0  0            999 V2000
   -3.5579   -5.9537    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -6.0208    1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -4.8430    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -3.5817    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -2.4116    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -2.4685   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -3.7308   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -4.9106   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -6.0452   -0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -7.1671   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966   -1.1985   -1.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8307    0.0191   -0.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2786   -0.0979    0.2863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4895   -1.2425    1.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    1.2288   -0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    1.3372   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    0.2381   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    0.4256   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    1.6793   -2.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    2.7299   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    4.0185   -3.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    4.7239   -2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    3.9049   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    2.6034   -2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -1.1443   -1.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7335   -1.3532   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -2.3415   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -5.4750    3.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588   -5.4479    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -6.9791    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -3.4677    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546   -3.8229   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -7.7630    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -6.8794    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -7.7999   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -1.0856   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    0.0704    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -0.1271   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.7887    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -0.4185   -2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    1.8315   -3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    5.7764   -2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    4.1993   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.8936   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -3.3121   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -2.0532   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -2.4312    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 14 13  1  0  0  0  0
  7  8  1  0  0  0  0
 13 12  1  0  0  0  0
  8  3  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 25  1  0  0  0  0
  3  4  1  0  0  0  0
 17 16  2  0  0  0  0
 16 24  1  0  0  0  0
  4  5  2  0  0  0  0
 20 19  1  0  0  0  0
 11  6  1  0  0  0  0
 19 18  2  0  0  0  0
 18 17  1  0  0  0  0
 20 24  2  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  5 14  1  0  0  0  0
  3  2  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  2  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
  6  7  2  0  0  0  0
 25 26  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
  7 32  1  0  0  0  0
  4 31  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 11 36  1  6  0  0  0
 12 37  1  1  0  0  0
 25 44  1  6  0  0  0
 19 41  1  0  0  0  0
 18 40  1  0  0  0  0
 23 43  1  0  0  0  0
 22 42  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2O[C@@]2([H])C([H])([H])OC3=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C3[C@]2([H])[C@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-22-16-8-13-15(9-17(16)23-2)26-10-18-19(13)21(24-3)12-4-5-14-11(6-7-25-14)20(12)27-18/h4-9,18-19,21H,10H2,1-3H3/t18-,19-,21+/m0/s1

> <INCHI_KEY>
LGJWBTKCQLVCIA-IRFCIJBXSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.385

> <EXACT_MASS>
368.125988364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.45521081503287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,12S,13R)-12,16,17-trimethoxy-2,7,20-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3(11),4(8),5,9,14,16,18-heptaene

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.8270324146666668

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8266446723798344

> <JCHEM_POLAR_SURFACE_AREA>
59.290000000000006

> <JCHEM_REFRACTIVITY>
97.09820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,12S,13R)-12,16,17-trimethoxy-2,7,20-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3(11),4(8),5,9,14,16,18-heptaene

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -3.5579   -5.9537    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -6.0208    1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -4.8430    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -3.5817    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -2.4116    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -2.4685   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -3.7308   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -4.9106   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -6.0452   -0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -7.1671   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966   -1.1985   -1.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8307    0.0191   -0.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2786   -0.0979    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -1.2425    1.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    1.2288   -0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    1.3372   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    0.2381   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    0.4256   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    1.6793   -2.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    2.7299   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    4.0185   -3.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    4.7239   -2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    3.9049   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    2.6034   -2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -1.1443   -1.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7335   -1.3532   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -2.3415   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -5.4750    3.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588   -5.4479    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -6.9791    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -3.4677    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546   -3.8229   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -7.7630    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -6.8794    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -7.7999   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -1.0856   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    0.0704    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -0.1271   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.7887    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -0.4185   -2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    1.8315   -3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    5.7764   -2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    4.1993   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.8936   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -3.3121   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -2.0532   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -2.4312    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 14 13  1  0
  7  8  1  0
 13 12  1  0
  8  3  2  0
 11 25  1  0
 12 15  1  0
 15 16  1  0
 17 25  1  0
  3  4  1  0
 17 16  2  0
 16 24  1  0
  4  5  2  0
 20 19  1  0
 11  6  1  0
 19 18  2  0
 18 17  1  0
 20 24  2  0
  8  9  1  0
  5  6  1  0
  9 10  1  0
  5 14  1  0
  3  2  1  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  1  0
  6  7  2  0
 25 26  1  0
  2  1  1  0
 26 27  1  0
 13 38  1  0
 13 39  1  0
  7 32  1  0
  4 31  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 11 36  1  6
 12 37  1  1
 25 44  1  6
 19 41  1  0
 18 40  1  0
 23 43  1  0
 22 42  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.558  -5.954   2.255  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.563  -6.021   1.241  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.072  -4.843   0.744  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.484  -3.582   1.191  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.986  -2.412   0.607  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.036  -2.469  -0.415  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.646  -3.731  -0.881  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.130  -4.911  -0.295  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.623  -6.045  -0.878  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.440  -7.167  -0.022  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.497  -1.198  -1.032  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.831   0.019  -0.169  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.279  -0.098   0.286  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.490  -1.242   1.116  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.676   1.229  -0.921  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.530   1.337  -1.569  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.390   0.238  -1.798  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.599   0.426  -2.493  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.982   1.679  -2.982  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.101   2.730  -2.747  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.288   4.019  -3.147  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.206   4.724  -2.726  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.324   3.905  -2.059  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.898   2.603  -2.066  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.022  -1.144  -1.291  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.734  -1.353  -0.064  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.749  -2.341  -0.159  0.00  0.00           C+0
HETATM   28  H   UNK     0      -3.168  -5.475   3.159  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.459  -5.448   1.892  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.836  -6.979   2.517  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.212  -3.468   1.987  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.055  -3.823  -1.707  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.356  -7.763   0.031  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.089  -6.879   0.975  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.333  -7.800  -0.470  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.006  -1.086  -2.002  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.199   0.070   0.729  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.972  -0.127  -0.565  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.556   0.789   0.868  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.265  -0.419  -2.662  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.911   1.831  -3.517  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.210   5.776  -2.972  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.617   4.199  -1.617  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.295  -1.894  -2.046  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.319  -3.312  -0.423  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.504  -2.053  -0.895  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.232  -2.431   0.817  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6   14                                                  
CONECT    6   11    5    7                                                  
CONECT    7    8    6   32                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   33   34   35                                             
CONECT   11   12   25    6   36                                             
CONECT   12   11   13   15   37                                             
CONECT   13   14   12   38   39                                             
CONECT   14   13    5                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   25   16   18                                                  
CONECT   18   19   17   40                                                  
CONECT   19   20   18   41                                                  
CONECT   20   19   24   21                                                  
CONECT   21   22   20                                                       
CONECT   22   23   21   42                                                  
CONECT   23   24   22   43                                                  
CONECT   24   16   20   23                                                  
CONECT   25   11   17   26   44                                             
CONECT   26   25   27                                                       
CONECT   27   26   45   46   47                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    7                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   25                                                            
CONECT   45   27                                                            
CONECT   46   27                                                            
CONECT   47   27                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

RDKit          3D

47 51  0  0  0  0  0  0  0  0999 V2000
   -3.5579   -5.9537    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -6.0208    1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -4.8430    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -3.5817    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -2.4116    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -2.4685   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -3.7308   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -4.9106   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -6.0452   -0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -7.1671   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966   -1.1985   -1.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8307    0.0191   -0.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2786   -0.0979    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -1.2425    1.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    1.2288   -0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    1.3372   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    0.2381   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    0.4256   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    1.6793   -2.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    2.7299   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    4.0185   -3.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    4.7239   -2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    3.9049   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    2.6034   -2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -1.1443   -1.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7335   -1.3532   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -2.3415   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -5.4750    3.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588   -5.4479    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -6.9791    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -3.4677    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546   -3.8229   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -7.7630    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -6.8794    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -7.7999   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -1.0856   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    0.0704    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -0.1271   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.7887    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -0.4185   -2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    1.8315   -3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    5.7764   -2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    4.1993   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.8936   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -3.3121   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -2.0532   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -2.4312    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 14 13  1  0
  7  8  1  0
 13 12  1  0
  8  3  2  0
 11 25  1  0
 12 15  1  0
 15 16  1  0
 17 25  1  0
  3  4  1  0
 17 16  2  0
 16 24  1  0
  4  5  2  0
 20 19  1  0
 11  6  1  0
 19 18  2  0
 18 17  1  0
 20 24  2  0
  8  9  1  0
  5  6  1  0
  9 10  1  0
  5 14  1  0
  3  2  1  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  1  0
  6  7  2  0
 25 26  1  0
  2  1  1  0
 26 27  1  0
 13 38  1  0
 13 39  1  0
  7 32  1  0
  4 31  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 11 36  1  6
 12 37  1  1
 25 44  1  6
 19 41  1  0
 18 40  1  0
 23 43  1  0
 22 42  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₆

Average Mass

368.3850 Da

Monoisotopic Mass

368.12599 Da

IUPAC Name

(1R,12S,13R)-12,16,17-trimethoxy-2,7,20-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3(11),4(8),5,9,14,16,18-heptaene

Traditional Name

(1R,12S,13R)-12,16,17-trimethoxy-2,7,20-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3(11),4(8),5,9,14,16,18-heptaene

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2O[C@@]2([H])C([H])([H])OC3=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C3[C@]2([H])[C@]1([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C21H20O6/c1-22-16-8-13-15(9-17(16)23-2)26-10-18-19(13)21(24-3)12-4-5-14-11(6-7-25-14)20(12)27-18/h4-9,18-19,21H,10H2,1-3H3/t18-,19-,21+/m0/s1

InChI Key

LGJWBTKCQLVCIA-IRFCIJBXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Millettia duchesnei	JEOL database	Ngandeu, F., et al, Phytochem. 69, 258 (2008)

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	3.42	ALOGPS
logP	2.83	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.1 m³·mol⁻¹	ChemAxon
Polarizability	39.46 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Ngandeu, F., et al. (2008). Ngandeu, F., et al, Phytochem. 69, 258 (2008). Phytochem..

Showing NP-Card for 12-deoxo-12alpha-methoxyelliptone (NP0025245)

MOL for NP0025245 (12-deoxo-12alpha-methoxyelliptone)

3D MOL for NP0025245 (12-deoxo-12alpha-methoxyelliptone)

3D SDF for NP0025245 (12-deoxo-12alpha-methoxyelliptone)

3D-SDF for NP0025245 (12-deoxo-12alpha-methoxyelliptone)

PDB for NP0025245 (12-deoxo-12alpha-methoxyelliptone)

3D PDB for NP0025245 (12-deoxo-12alpha-methoxyelliptone)

SMILES for NP0025245 (12-deoxo-12alpha-methoxyelliptone)

INCHI for NP0025245 (12-deoxo-12alpha-methoxyelliptone)

Structure for NP0025245 (12-deoxo-12alpha-methoxyelliptone)

3D Structure for NP0025245 (12-deoxo-12alpha-methoxyelliptone)