NP-MRD: Showing NP-Card for salvigresin (NP0030794)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:03:31 UTC

Updated at

2021-06-29 23:58:59 UTC

NP-MRD ID

NP0030794

Secondary Accession Numbers

None

Natural Product Identification

Common Name

salvigresin

Provided By

JEOL Database JEOL Logo

Description

salvigresin is found in Salvia greggii. salvigresin was first documented in 2003 (Kawahara, N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100033D          

 62 65  0  0  0  0            999 V2000
    4.0269    3.6077   -2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    3.5597   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    3.5235   -2.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    3.5520   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    3.5175   -0.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8762    4.0862    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    3.2899    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    3.7826    3.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    4.8669    3.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    2.7687    3.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    1.7206    2.7191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7102    1.7896    2.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7643    1.2070    3.0980 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7858   -0.3309    3.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6347   -0.8367    3.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.9449    5.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.4759    5.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.6500    5.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.9729    1.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7960   -2.5028    1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -0.3630    0.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4062   -0.7912   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -0.8052    0.7942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1209   -2.1157    0.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2599   -2.5347    0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -1.9842   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -1.1063   -1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -1.3617   -3.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -2.3480   -3.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -2.7267   -2.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.2057    0.7181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3786    2.0699   -0.3973 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2009    3.6355   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    2.7139   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    4.5104   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    4.1572   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    5.1640    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.7886    3.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    1.9143    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    1.5785    4.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.5629    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.6496    3.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -1.5904    6.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -2.4550    5.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.7743    5.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -0.7449    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -3.0042    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -2.8469    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -2.8508    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -1.8767   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -0.4306   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -0.3918   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -0.8874    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    0.0025    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -2.9090    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -3.2808    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010   -0.3791   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -0.9557   -4.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -3.5207   -2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    1.3691    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    2.0954   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    1.6493   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  1  0  0  0
  2  1  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 19 21  1  0  0  0  0
 16 17  1  0  0  0  0
 31 12  1  0  0  0  0
 16 18  2  0  0  0  0
  5  4  1  0  0  0  0
 23 24  1  0  0  0  0
  5  6  1  0  0  0  0
 24 26  1  0  0  0  0
 26 30  2  0  0  0  0
 31 60  1  6  0  0  0
 21 23  1  1  0  0  0
  5 32  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  2  0  0  0  0
 27 26  1  0  0  0  0
 19 20  1  0  0  0  0
 24 25  1  0  0  0  0
 12  7  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
 31 32  1  0  0  0  0
 21 22  1  0  0  0  0
 31 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
  4  2  1  0  0  0  0
  8  9  2  0  0  0  0
  5 36  1  6  0  0  0
  6 37  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  1  0  0  0
 19 46  1  6  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 24 55  1  6  0  0  0
 30 59  1  0  0  0  0
 28 58  1  0  0  0  0
 27 57  1  0  0  0  0
 25 56  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
M  END

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
    4.0269    3.6077   -2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    3.5597   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    3.5235   -2.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    3.5520   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    3.5175   -0.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8762    4.0862    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    3.2899    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    3.7826    3.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    4.8669    3.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    2.7687    3.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    1.7206    2.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    1.7896    2.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7643    1.2070    3.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.3309    3.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6347   -0.8367    3.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.9449    5.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.4759    5.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.6500    5.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.9729    1.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7960   -2.5028    1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -0.3630    0.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4062   -0.7912   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -0.8052    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -2.1157    0.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2599   -2.5347    0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -1.9842   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -1.1063   -1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -1.3617   -3.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -2.3480   -3.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -2.7267   -2.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.2057    0.7181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3786    2.0699   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    3.6355   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    2.7139   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    4.5104   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    4.1572   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    5.1640    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.7886    3.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    1.9143    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    1.5785    4.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.5629    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.6496    3.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -1.5904    6.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -2.4550    5.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.7743    5.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -0.7449    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -3.0042    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -2.8469    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -2.8508    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -1.8767   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -0.4306   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -0.3918   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -0.8874    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    0.0025    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -2.9090    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -3.2808    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010   -0.3791   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -0.9557   -4.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -3.5207   -2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    1.3691    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    2.0954   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    1.6493   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  1
  2  1  1  0
 13 14  1  0
  2  3  2  0
 14 19  1  0
 15 16  1  0
 19 21  1  0
 16 17  1  0
 31 12  1  0
 16 18  2  0
  5  4  1  0
 23 24  1  0
  5  6  1  0
 24 26  1  0
 26 30  2  0
 31 60  1  6
 21 23  1  1
  5 32  1  0
 30 29  1  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
 19 20  1  0
 24 25  1  0
 12  7  1  0
  6  7  2  0
 14 15  1  0
 31 32  1  0
 21 22  1  0
 31 21  1  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 12 11  1  0
  4  2  1  0
  8  9  2  0
  5 36  1  6
  6 37  1  0
 32 61  1  0
 32 62  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  1
 19 46  1  6
 23 53  1  0
 23 54  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 24 55  1  6
 30 59  1  0
 28 58  1  0
 27 57  1  0
 25 56  1  0
 11 38  1  0
 11 39  1  0
M  END


  Mrv1652306202100033D          

 62 65  0  0  0  0            999 V2000
    4.0269    3.6077   -2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    3.5597   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    3.5235   -2.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    3.5520   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    3.5175   -0.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8762    4.0862    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    3.2899    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    3.7826    3.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    4.8669    3.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    2.7687    3.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    1.7206    2.7191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7102    1.7896    2.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7643    1.2070    3.0980 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7858   -0.3309    3.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6347   -0.8367    3.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.9449    5.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.4759    5.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.6500    5.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.9729    1.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7960   -2.5028    1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -0.3630    0.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4062   -0.7912   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -0.8052    0.7942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1209   -2.1157    0.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2599   -2.5347    0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -1.9842   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -1.1063   -1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -1.3617   -3.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -2.3480   -3.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -2.7267   -2.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.2057    0.7181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3786    2.0699   -0.3973 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2009    3.6355   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    2.7139   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    4.5104   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    4.1572   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    5.1640    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.7886    3.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    1.9143    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    1.5785    4.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.5629    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.6496    3.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -1.5904    6.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -2.4550    5.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.7743    5.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -0.7449    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -3.0042    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -2.8469    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -2.8508    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -1.8767   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -0.4306   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -0.3918   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -0.8874    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    0.0025    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -2.9090    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -3.2808    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010   -0.3791   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -0.9557   -4.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -3.5207   -2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    1.3691    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    2.0954   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    1.6493   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  1  0  0  0
  2  1  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 19 21  1  0  0  0  0
 16 17  1  0  0  0  0
 31 12  1  0  0  0  0
 16 18  2  0  0  0  0
  5  4  1  0  0  0  0
 23 24  1  0  0  0  0
  5  6  1  0  0  0  0
 24 26  1  0  0  0  0
 26 30  2  0  0  0  0
 31 60  1  6  0  0  0
 21 23  1  1  0  0  0
  5 32  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  2  0  0  0  0
 27 26  1  0  0  0  0
 19 20  1  0  0  0  0
 24 25  1  0  0  0  0
 12  7  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
 31 32  1  0  0  0  0
 21 22  1  0  0  0  0
 31 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
  4  2  1  0  0  0  0
  8  9  2  0  0  0  0
  5 36  1  6  0  0  0
  6 37  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  1  0  0  0
 19 46  1  6  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 24 55  1  6  0  0  0
 30 59  1  0  0  0  0
 28 58  1  0  0  0  0
 27 57  1  0  0  0  0
 25 56  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C1=C([H])OC([H])=C1[H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]23C(=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]12[H])C(=O)OC3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O8/c1-13-20(32-15(3)26)10-24-12-30-22(28)18(24)7-17(31-14(2)25)8-21(24)23(13,4)9-19(27)16-5-6-29-11-16/h5-7,11,13,17,19-21,27H,8-10,12H2,1-4H3/t13-,17-,19-,20-,21-,23-,24-/m1/s1

> <INCHI_KEY>
QNEVSNMXAPYPNG-LXGSFMJHSA-N

> <FORMULA>
C24H30O8

> <MOLECULAR_WEIGHT>
446.496

> <EXACT_MASS>
446.194067926

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.649430727380846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6aR,7S,8S,9R,10aS)-9-(acetyloxy)-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-3-oxo-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl acetate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
1.8062102706666654

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.006623363599694

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8882044135139773

> <JCHEM_POLAR_SURFACE_AREA>
112.27000000000001

> <JCHEM_REFRACTIVITY>
112.28559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6aR,7S,8S,9R,10aS)-9-(acetyloxy)-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-3-oxo-1H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
    4.0269    3.6077   -2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    3.5597   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    3.5235   -2.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    3.5520   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    3.5175   -0.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8762    4.0862    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    3.2899    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    3.7826    3.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    4.8669    3.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    2.7687    3.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    1.7206    2.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    1.7896    2.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7643    1.2070    3.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.3309    3.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6347   -0.8367    3.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.9449    5.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.4759    5.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.6500    5.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.9729    1.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7960   -2.5028    1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -0.3630    0.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4062   -0.7912   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -0.8052    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -2.1157    0.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2599   -2.5347    0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -1.9842   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -1.1063   -1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -1.3617   -3.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -2.3480   -3.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -2.7267   -2.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.2057    0.7181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3786    2.0699   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    3.6355   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    2.7139   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    4.5104   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    4.1572   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    5.1640    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.7886    3.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    1.9143    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    1.5785    4.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.5629    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.6496    3.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -1.5904    6.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -2.4550    5.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.7743    5.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -0.7449    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -3.0042    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -2.8469    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -2.8508    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -1.8767   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -0.4306   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -0.3918   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -0.8874    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    0.0025    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -2.9090    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -3.2808    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010   -0.3791   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -0.9557   -4.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -3.5207   -2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    1.3691    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    2.0954   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    1.6493   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  1
  2  1  1  0
 13 14  1  0
  2  3  2  0
 14 19  1  0
 15 16  1  0
 19 21  1  0
 16 17  1  0
 31 12  1  0
 16 18  2  0
  5  4  1  0
 23 24  1  0
  5  6  1  0
 24 26  1  0
 26 30  2  0
 31 60  1  6
 21 23  1  1
  5 32  1  0
 30 29  1  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
 19 20  1  0
 24 25  1  0
 12  7  1  0
  6  7  2  0
 14 15  1  0
 31 32  1  0
 21 22  1  0
 31 21  1  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 12 11  1  0
  4  2  1  0
  8  9  2  0
  5 36  1  6
  6 37  1  0
 32 61  1  0
 32 62  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  1
 19 46  1  6
 23 53  1  0
 23 54  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 24 55  1  6
 30 59  1  0
 28 58  1  0
 27 57  1  0
 25 56  1  0
 11 38  1  0
 11 39  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.027   3.608  -2.348  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.554   3.560  -2.084  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.695   3.523  -2.954  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.322   3.552  -0.744  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.943   3.518  -0.355  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.876   4.086   1.034  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.735   3.290   2.103  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.083   3.783   3.331  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.214   4.867   3.859  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.748   2.769   3.716  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.699   1.721   2.719  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.710   1.790   2.126  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.764   1.207   3.098  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.786  -0.331   3.114  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.635  -0.837   3.814  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.742  -0.945   5.168  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.537  -1.476   5.739  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.727  -0.650   5.829  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.855  -0.973   1.699  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.796  -2.503   1.832  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.870  -0.363   0.608  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.406  -0.791  -0.785  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.618  -0.805   0.794  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.121  -2.116   0.146  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.260  -2.535   0.909  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.520  -1.984  -1.290  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.493  -1.106  -1.853  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.520  -1.362  -3.203  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.643  -2.348  -3.514  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.048  -2.727  -2.356  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.017   1.206   0.718  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.379   2.070  -0.397  0.00  0.00           C+0
HETATM   33  H   UNK     0       4.201   3.636  -3.428  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.505   2.714  -1.940  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.454   4.510  -1.905  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.341   4.157  -1.014  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.762   5.164   1.127  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.941   0.789   3.225  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.493   1.914   1.987  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.601   1.579   4.117  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.761   1.563   2.801  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.691  -0.650   3.649  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.431  -1.590   6.821  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.758  -2.455   5.306  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.351  -0.774   5.539  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.871  -0.745   1.341  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.996  -3.004   0.882  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.828  -2.847   2.208  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.560  -2.851   2.538  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.478  -1.877  -0.890  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.772  -0.431  -1.599  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.412  -0.392  -0.959  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.823  -0.887   1.865  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.278   0.003   0.456  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.377  -2.909   0.252  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.659  -3.281   0.428  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.101  -0.379  -1.332  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.082  -0.956  -4.033  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.319  -3.521  -2.450  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.099   1.369   0.568  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.711   2.095  -0.283  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.590   1.649  -1.383  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   32   36                                             
CONECT    6    5    7   37                                                  
CONECT    7   12    6    8                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   38   39                                             
CONECT   12   13   31    7   11                                             
CONECT   13   12   14   40   41                                             
CONECT   14   13   19   15   42                                             
CONECT   15   16   14                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   43   44   45                                             
CONECT   18   16                                                            
CONECT   19   14   21   20   46                                             
CONECT   20   19   47   48   49                                             
CONECT   21   19   23   22   31                                             
CONECT   22   21   50   51   52                                             
CONECT   23   24   21   53   54                                             
CONECT   24   23   26   25   55                                             
CONECT   25   24   56                                                       
CONECT   26   24   30   27                                                  
CONECT   27   28   26   57                                                  
CONECT   28   29   27   58                                                  
CONECT   29   30   28                                                       
CONECT   30   26   29   59                                                  
CONECT   31   12   60   32   21                                             
CONECT   32    5   31   61   62                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   30                                                            
CONECT   60   31                                                            
CONECT   61   32                                                            
CONECT   62   32                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

RDKit          3D

62 65  0  0  0  0  0  0  0  0999 V2000
    4.0269    3.6077   -2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    3.5597   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    3.5235   -2.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    3.5520   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    3.5175   -0.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8762    4.0862    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    3.2899    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    3.7826    3.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    4.8669    3.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    2.7687    3.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    1.7206    2.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    1.7896    2.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7643    1.2070    3.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.3309    3.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6347   -0.8367    3.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.9449    5.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.4759    5.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.6500    5.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.9729    1.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7960   -2.5028    1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -0.3630    0.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4062   -0.7912   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -0.8052    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -2.1157    0.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2599   -2.5347    0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -1.9842   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -1.1063   -1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -1.3617   -3.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -2.3480   -3.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -2.7267   -2.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.2057    0.7181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3786    2.0699   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    3.6355   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    2.7139   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    4.5104   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    4.1572   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    5.1640    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.7886    3.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    1.9143    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    1.5785    4.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.5629    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.6496    3.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -1.5904    6.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -2.4550    5.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.7743    5.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -0.7449    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -3.0042    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -2.8469    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -2.8508    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -1.8767   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -0.4306   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -0.3918   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -0.8874    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    0.0025    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -2.9090    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -3.2808    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010   -0.3791   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -0.9557   -4.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -3.5207   -2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    1.3691    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    2.0954   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    1.6493   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  1
  2  1  1  0
 13 14  1  0
  2  3  2  0
 14 19  1  0
 15 16  1  0
 19 21  1  0
 16 17  1  0
 31 12  1  0
 16 18  2  0
  5  4  1  0
 23 24  1  0
  5  6  1  0
 24 26  1  0
 26 30  2  0
 31 60  1  6
 21 23  1  1
  5 32  1  0
 30 29  1  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
 19 20  1  0
 24 25  1  0
 12  7  1  0
  6  7  2  0
 14 15  1  0
 31 32  1  0
 21 22  1  0
 31 21  1  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 12 11  1  0
  4  2  1  0
  8  9  2  0
  5 36  1  6
  6 37  1  0
 32 61  1  0
 32 62  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  1
 19 46  1  6
 23 53  1  0
 23 54  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 24 55  1  6
 30 59  1  0
 28 58  1  0
 27 57  1  0
 25 56  1  0
 11 38  1  0
 11 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₈

Average Mass

446.4960 Da

Monoisotopic Mass

446.19407 Da

IUPAC Name

(5S,6aR,7S,8S,9R,10aS)-9-(acetyloxy)-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-3-oxo-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl acetate

Traditional Name

(5S,6aR,7S,8S,9R,10aS)-9-(acetyloxy)-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-3-oxo-1H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C1=C([H])OC([H])=C1[H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]23C(=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]12[H])C(=O)OC3([H])[H]

InChI Identifier

InChI=1S/C24H30O8/c1-13-20(32-15(3)26)10-24-12-30-22(28)18(24)7-17(31-14(2)25)8-21(24)23(13,4)9-19(27)16-5-6-29-11-16/h5-7,11,13,17,19-21,27H,8-10,12H2,1-4H3/t13-,17-,19-,20-,21-,23-,24-/m1/s1

InChI Key

QNEVSNMXAPYPNG-LXGSFMJHSA-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
Salvia greggii	JEOL database	Kawahara, N., et al., Phytochemistry 63, 859 (2003)

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	2.45	ALOGPS
logP	1.81	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.27 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	112.29 m³·mol⁻¹	ChemAxon
Polarizability	45.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Kawahara, N., et al. (2003). Kawahara, N., et al., Phytochemistry 63, 859 (2003). Phytochem..

Showing NP-Card for salvigresin (NP0030794)

MOL for NP0030794 (salvigresin)

3D MOL for NP0030794 (salvigresin)

3D SDF for NP0030794 (salvigresin)

3D-SDF for NP0030794 (salvigresin)

PDB for NP0030794 (salvigresin)

3D PDB for NP0030794 (salvigresin)

SMILES for NP0030794 (salvigresin)

INCHI for NP0030794 (salvigresin)

Structure for NP0030794 (salvigresin)

3D Structure for NP0030794 (salvigresin)