NP-MRD: Showing NP-Card for neomarinone (NP0029931)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 21:25:35 UTC

Updated at

2021-06-29 23:57:36 UTC

NP-MRD ID

NP0029931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

neomarinone

Provided By

JEOL Database JEOL Logo

Description

neomarinone is found in actinomycetales. neomarinone was first documented in 2000 (Hardt, I. H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123253D          

 63 66  0  0  0  0            999 V2000
   -2.5351    1.6795    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    2.1111    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486    3.1869    2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    3.6935    3.2746 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4431    2.7217    3.5789 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9805    2.0852    2.2871 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2497    1.2844    2.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421    1.2776    1.5242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4830   -0.0332    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.8554    0.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7904    2.0089   -0.8302 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1606    1.6272   -2.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5594    2.9137   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    0.5671   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    0.6464   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    1.8416   -1.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -0.5082   -2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -1.7445   -2.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.8402   -2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -0.6646   -2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -0.5766   -2.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.8397   -3.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1526    1.0892   -4.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -3.1496   -3.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -3.2629   -3.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -4.3550   -3.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -5.6508   -3.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -4.2481   -2.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -5.3501   -2.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -2.9447   -2.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048   -2.9053   -2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    0.6285    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    2.2586    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    1.8198   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    3.7496    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    3.9090    4.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    4.6450    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    1.9484    4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    3.2648    4.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    2.9241    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    0.4872    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.8420    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    1.9410    3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    0.1605    3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -0.6894    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.6144    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    0.1600    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.2702   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    2.7616   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    2.5027   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    3.4790   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    2.7065   -4.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    3.5776   -3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    1.7280   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -0.4684   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    1.0436   -2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.8739   -5.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    2.1181   -4.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    0.4187   -4.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -6.5034   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -5.6041   -4.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -5.8609   -2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -4.9996   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 20  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 11  1  1  0  0  0
 24 25  2  0  0  0  0
 30 31  2  0  0  0  0
 26 27  1  0  0  0  0
  8 10  1  6  0  0  0
 28 29  1  0  0  0  0
 15 16  1  0  0  0  0
 19 24  1  0  0  0  0
 12 13  1  0  0  0  0
 18 30  1  0  0  0  0
 22 23  1  0  0  0  0
  8  6  1  0  0  0  0
 30 28  1  0  0  0  0
 28 26  2  0  0  0  0
 26 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 17  2  0  0  0  0
  8  2  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
 19 20  2  0  0  0  0
  2  1  1  0  0  0  0
 14 15  2  0  0  0  0
  8  9  1  0  0  0  0
 15 17  1  0  0  0  0
  6  7  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 17 55  1  0  0  0  0
 22 56  1  1  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 29 63  1  0  0  0  0
 16 54  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
  6 40  1  6  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 35  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
M  END

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
   -2.5351    1.6795    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    2.1111    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486    3.1869    2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    3.6935    3.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    2.7217    3.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    2.0852    2.2871 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2497    1.2844    2.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421    1.2776    1.5242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4830   -0.0332    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.8554    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    2.0089   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.6272   -2.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5594    2.9137   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    0.5671   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    0.6464   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    1.8416   -1.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -0.5082   -2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -1.7445   -2.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.8402   -2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -0.6646   -2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -0.5766   -2.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.8397   -3.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1526    1.0892   -4.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -3.1496   -3.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -3.2629   -3.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -4.3550   -3.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -5.6508   -3.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -4.2481   -2.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -5.3501   -2.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -2.9447   -2.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048   -2.9053   -2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    0.6285    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    2.2586    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    1.8198   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    3.7496    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    3.9090    4.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    4.6450    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    1.9484    4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    3.2648    4.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    2.9241    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    0.4872    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.8420    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    1.9410    3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    0.1605    3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -0.6894    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.6144    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    0.1600    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.2702   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    2.7616   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    2.5027   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    3.4790   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    2.7065   -4.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    3.5776   -3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    1.7280   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -0.4684   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    1.0436   -2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.8739   -5.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    2.1181   -4.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    0.4187   -4.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -6.5034   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -5.6041   -4.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -5.8609   -2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -4.9996   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 20  1  0
 10 11  1  0
 20 21  1  0
 21 22  1  0
 22 12  1  0
 12 14  1  0
 12 11  1  1
 24 25  2  0
 30 31  2  0
 26 27  1  0
  8 10  1  6
 28 29  1  0
 15 16  1  0
 19 24  1  0
 12 13  1  0
 18 30  1  0
 22 23  1  0
  8  6  1  0
 30 28  1  0
 28 26  2  0
 26 24  1  0
 18 19  1  0
 18 17  2  0
  8  2  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
 19 20  2  0
  2  1  1  0
 14 15  2  0
  8  9  1  0
 15 17  1  0
  6  7  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 17 55  1  0
 22 56  1  1
 27 60  1  0
 27 61  1  0
 27 62  1  0
 29 63  1  0
 16 54  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
  6 40  1  6
  5 38  1  0
  5 39  1  0
  4 36  1  0
  4 37  1  0
  3 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
M  END


  Mrv1652306192123253D          

 63 66  0  0  0  0            999 V2000
   -2.5351    1.6795    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    2.1111    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486    3.1869    2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    3.6935    3.2746 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4431    2.7217    3.5789 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9805    2.0852    2.2871 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2497    1.2844    2.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421    1.2776    1.5242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4830   -0.0332    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.8554    0.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7904    2.0089   -0.8302 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1606    1.6272   -2.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5594    2.9137   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    0.5671   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    0.6464   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    1.8416   -1.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -0.5082   -2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -1.7445   -2.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.8402   -2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -0.6646   -2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -0.5766   -2.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.8397   -3.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1526    1.0892   -4.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -3.1496   -3.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -3.2629   -3.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -4.3550   -3.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -5.6508   -3.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -4.2481   -2.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -5.3501   -2.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -2.9447   -2.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048   -2.9053   -2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    0.6285    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    2.2586    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    1.8198   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    3.7496    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    3.9090    4.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    4.6450    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    1.9484    4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    3.2648    4.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    2.9241    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    0.4872    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.8420    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    1.9410    3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    0.1605    3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -0.6894    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.6144    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    0.1600    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.2702   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    2.7616   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    2.5027   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    3.4790   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    2.7065   -4.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    3.5776   -3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    1.7280   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -0.4684   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    1.0436   -2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.8739   -5.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    2.1181   -4.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    0.4187   -4.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -6.5034   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -5.6041   -4.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -5.8609   -2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -4.9996   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 20  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 11  1  1  0  0  0
 24 25  2  0  0  0  0
 30 31  2  0  0  0  0
 26 27  1  0  0  0  0
  8 10  1  6  0  0  0
 28 29  1  0  0  0  0
 15 16  1  0  0  0  0
 19 24  1  0  0  0  0
 12 13  1  0  0  0  0
 18 30  1  0  0  0  0
 22 23  1  0  0  0  0
  8  6  1  0  0  0  0
 30 28  1  0  0  0  0
 28 26  2  0  0  0  0
 26 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 17  2  0  0  0  0
  8  2  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
 19 20  2  0  0  0  0
  2  1  1  0  0  0  0
 14 15  2  0  0  0  0
  8  9  1  0  0  0  0
 15 17  1  0  0  0  0
  6  7  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 17 55  1  0  0  0  0
 22 56  1  1  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 29 63  1  0  0  0  0
 16 54  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
  6 40  1  6  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 35  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C(=C([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C2C(=O)C(=C(O[H])C(=O)C2=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O5/c1-13-8-7-9-14(2)25(13,5)10-11-26(6)16(4)31-24-19-17(12-18(27)20(24)26)23(30)22(29)15(3)21(19)28/h8,12,14,16,27,29H,7,9-11H2,1-6H3/t14-,16-,25-,26-/m1/s1

> <INCHI_KEY>
QYCPKRJACRIBSD-ZJWNQGHPSA-N

> <FORMULA>
C26H32O5

> <MOLECULAR_WEIGHT>
424.537

> <EXACT_MASS>
424.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.054655204350624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-4,7-dihydroxy-2,3,8-trimethyl-3-{2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl}-2H,3H,6H,9H-naphtho[1,2-b]furan-6,9-dione

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
5.068622393666669

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.70989635734208

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.366990640486773

> <JCHEM_PKA_STRONGEST_BASIC>
-4.932537026798843

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
122.32459999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-4,7-dihydroxy-2,3,8-trimethyl-3-{2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl}-2H-naphtho[1,2-b]furan-6,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
   -2.5351    1.6795    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    2.1111    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486    3.1869    2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    3.6935    3.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    2.7217    3.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    2.0852    2.2871 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2497    1.2844    2.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421    1.2776    1.5242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4830   -0.0332    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.8554    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    2.0089   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.6272   -2.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5594    2.9137   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    0.5671   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    0.6464   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    1.8416   -1.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -0.5082   -2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -1.7445   -2.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.8402   -2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -0.6646   -2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -0.5766   -2.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.8397   -3.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1526    1.0892   -4.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -3.1496   -3.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -3.2629   -3.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -4.3550   -3.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -5.6508   -3.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -4.2481   -2.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -5.3501   -2.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -2.9447   -2.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048   -2.9053   -2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    0.6285    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    2.2586    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    1.8198   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    3.7496    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    3.9090    4.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    4.6450    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    1.9484    4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    3.2648    4.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    2.9241    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    0.4872    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.8420    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    1.9410    3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    0.1605    3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -0.6894    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.6144    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    0.1600    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.2702   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    2.7616   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    2.5027   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    3.4790   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    2.7065   -4.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    3.5776   -3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    1.7280   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -0.4684   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    1.0436   -2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.8739   -5.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    2.1181   -4.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    0.4187   -4.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -6.5034   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -5.6041   -4.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -5.8609   -2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -4.9996   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 20  1  0
 10 11  1  0
 20 21  1  0
 21 22  1  0
 22 12  1  0
 12 14  1  0
 12 11  1  1
 24 25  2  0
 30 31  2  0
 26 27  1  0
  8 10  1  6
 28 29  1  0
 15 16  1  0
 19 24  1  0
 12 13  1  0
 18 30  1  0
 22 23  1  0
  8  6  1  0
 30 28  1  0
 28 26  2  0
 26 24  1  0
 18 19  1  0
 18 17  2  0
  8  2  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
 19 20  2  0
  2  1  1  0
 14 15  2  0
  8  9  1  0
 15 17  1  0
  6  7  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 17 55  1  0
 22 56  1  1
 27 60  1  0
 27 61  1  0
 27 62  1  0
 29 63  1  0
 16 54  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
  6 40  1  6
  5 38  1  0
  5 39  1  0
  4 36  1  0
  4 37  1  0
  3 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
  7 41  1  0
  7 42  1  0
  7 43  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      -2.535   1.680   0.506  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.443   2.111   1.457  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.649   3.187   2.242  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.691   3.693   3.275  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.443   2.722   3.579  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.981   2.085   2.287  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.250   1.284   2.603  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.142   1.278   1.524  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.483  -0.033   2.282  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.357   0.855   0.098  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.790   2.009  -0.830  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.161   1.627  -2.297  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.559   2.914  -3.039  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.225   0.567  -2.328  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.576   0.646  -2.040  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.123   1.842  -1.695  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.351  -0.508  -2.086  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.755  -1.744  -2.408  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.392  -1.840  -2.689  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.650  -0.665  -2.645  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.296  -0.577  -2.856  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.023   0.840  -3.013  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.153   1.089  -4.513  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.785  -3.150  -3.022  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.596  -3.263  -3.295  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.664  -4.355  -3.028  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.983  -5.651  -3.359  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.970  -4.248  -2.754  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.810  -5.350  -2.756  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.601  -2.945  -2.434  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.805  -2.905  -2.197  0.00  0.00           O+0
HETATM   32  H   UNK     0      -2.797   0.629   0.657  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.454   2.259   0.649  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.227   1.820  -0.533  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.576   3.750   2.156  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.235   3.909   4.202  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.277   4.645   2.920  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.096   1.948   4.274  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.242   3.265   4.099  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.295   2.924   1.653  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.061   0.487   3.328  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.686   0.842   1.703  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.012   1.941   3.037  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.860   0.161   3.292  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.389  -0.689   2.369  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.251  -0.614   1.759  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.197   0.160   0.212  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.431   0.270  -0.389  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.007   2.762  -0.865  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.662   2.503  -0.385  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.321   3.479  -2.490  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.977   2.707  -4.031  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.696   3.578  -3.161  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.072   1.728  -1.516  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.415  -0.468  -1.863  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.943   1.044  -2.537  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.767   0.874  -5.069  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.461   2.118  -4.718  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.920   0.419  -4.917  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.670  -6.503  -3.347  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.538  -5.604  -4.359  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.190  -5.861  -2.634  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.699  -5.000  -2.531  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    8    3    1                                                  
CONECT    3    4    2   35                                                  
CONECT    4    5    3   36   37                                             
CONECT    5    6    4   38   39                                             
CONECT    6    8    5    7   40                                             
CONECT    7    6   41   42   43                                             
CONECT    8   10    6    2    9                                             
CONECT    9    8   44   45   46                                             
CONECT   10   11    8   47   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   22   14   11   13                                             
CONECT   13   12   51   52   53                                             
CONECT   14   20   12   15                                                  
CONECT   15   16   14   17                                                  
CONECT   16   15   54                                                       
CONECT   17   18   15   55                                                  
CONECT   18   30   19   17                                                  
CONECT   19   24   18   20                                                  
CONECT   20   14   21   19                                                  
CONECT   21   20   22                                                       
CONECT   22   21   12   23   56                                             
CONECT   23   22   57   58   59                                             
CONECT   24   25   19   26                                                  
CONECT   25   24                                                            
CONECT   26   27   28   24                                                  
CONECT   27   26   60   61   62                                             
CONECT   28   29   30   26                                                  
CONECT   29   28   63                                                       
CONECT   30   31   18   28                                                  
CONECT   31   30                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   29                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

RDKit          3D

63 66  0  0  0  0  0  0  0  0999 V2000
   -2.5351    1.6795    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    2.1111    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486    3.1869    2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    3.6935    3.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    2.7217    3.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    2.0852    2.2871 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2497    1.2844    2.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421    1.2776    1.5242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4830   -0.0332    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.8554    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    2.0089   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.6272   -2.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5594    2.9137   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    0.5671   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    0.6464   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    1.8416   -1.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -0.5082   -2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -1.7445   -2.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.8402   -2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -0.6646   -2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -0.5766   -2.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.8397   -3.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1526    1.0892   -4.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -3.1496   -3.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -3.2629   -3.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -4.3550   -3.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -5.6508   -3.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -4.2481   -2.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -5.3501   -2.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -2.9447   -2.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048   -2.9053   -2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    0.6285    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    2.2586    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    1.8198   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    3.7496    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    3.9090    4.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    4.6450    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    1.9484    4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    3.2648    4.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    2.9241    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    0.4872    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.8420    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    1.9410    3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    0.1605    3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -0.6894    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.6144    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    0.1600    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.2702   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    2.7616   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    2.5027   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    3.4790   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    2.7065   -4.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    3.5776   -3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    1.7280   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -0.4684   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    1.0436   -2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.8739   -5.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    2.1181   -4.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    0.4187   -4.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -6.5034   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -5.6041   -4.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -5.8609   -2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -4.9996   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 20  1  0
 10 11  1  0
 20 21  1  0
 21 22  1  0
 22 12  1  0
 12 14  1  0
 12 11  1  1
 24 25  2  0
 30 31  2  0
 26 27  1  0
  8 10  1  6
 28 29  1  0
 15 16  1  0
 19 24  1  0
 12 13  1  0
 18 30  1  0
 22 23  1  0
  8  6  1  0
 30 28  1  0
 28 26  2  0
 26 24  1  0
 18 19  1  0
 18 17  2  0
  8  2  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
 19 20  2  0
  2  1  1  0
 14 15  2  0
  8  9  1  0
 15 17  1  0
  6  7  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 17 55  1  0
 22 56  1  1
 27 60  1  0
 27 61  1  0
 27 62  1  0
 29 63  1  0
 16 54  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
  6 40  1  6
  5 38  1  0
  5 39  1  0
  4 36  1  0
  4 37  1  0
  3 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₅

Average Mass

424.5370 Da

Monoisotopic Mass

424.22497 Da

IUPAC Name

(2R,3S)-4,7-dihydroxy-2,3,8-trimethyl-3-{2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl}-2H,3H,6H,9H-naphtho[1,2-b]furan-6,9-dione

Traditional Name

(2R,3S)-4,7-dihydroxy-2,3,8-trimethyl-3-{2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl}-2H-naphtho[1,2-b]furan-6,9-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(O[C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C(=C([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C2C(=O)C(=C(O[H])C(=O)C2=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H32O5/c1-13-8-7-9-14(2)25(13,5)10-11-26(6)16(4)31-24-19-17(12-18(27)20(24)26)23(30)22(29)15(3)21(19)28/h8,12,14,16,27,29H,7,9-11H2,1-6H3/t14-,16-,25-,26-/m1/s1

InChI Key

QYCPKRJACRIBSD-ZJWNQGHPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
actinomycetales	JEOL database	Hardt, I. H., et al, Tetrahedron Letts. 41, 2073 (2000)

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	5.17	ALOGPS
logP	5.07	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	5.37	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	122.32 m³·mol⁻¹	ChemAxon
Polarizability	47.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Hardt, I. H., et al. (2000). Hardt, I. H., et al, Tetrahedron Letts. 41, 2073 (2000). Tetrahedron Lett.

Showing NP-Card for neomarinone (NP0029931)

MOL for NP0029931 (neomarinone)

3D MOL for NP0029931 (neomarinone)

3D SDF for NP0029931 (neomarinone)

3D-SDF for NP0029931 (neomarinone)

PDB for NP0029931 (neomarinone)

3D PDB for NP0029931 (neomarinone)

SMILES for NP0029931 (neomarinone)

INCHI for NP0029931 (neomarinone)

Structure for NP0029931 (neomarinone)

3D Structure for NP0029931 (neomarinone)