NP-MRD: Showing NP-Card for premnone B (NP0032093)

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Record Information

Version

2.0

Created at

2021-06-19 22:59:17 UTC

Updated at

2021-06-30 00:01:04 UTC

NP-MRD ID

NP0032093

Secondary Accession Numbers

None

Natural Product Identification

Common Name

premnone B

Provided By

JEOL Database JEOL Logo

Description

Methyl 5-[(1R,2S,3R,4R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-4-{[(2Z)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylidene-4-oxopentanoate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. premnone B is found in Ramularia collo-cygni. premnone B was first documented in 2006 (Chin, Y. -W., et al.). Based on a literature review very few articles have been published on methyl 5-[(1R,2S,3R,4R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-4-{[(2Z)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylidene-4-oxopentanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100593D          

 74 76  0  0  0  0            999 V2000
    2.7267   -5.5751    3.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -4.8230    2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -5.1598    1.1732 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7661   -5.4781   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -5.8808   -0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -5.3112   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -5.5625   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -3.5641    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -2.7543    0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -3.3416    2.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0296   -2.2428    1.5634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3428   -2.3874    2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -0.8089    1.8137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6884   -0.4058    3.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    0.2870    1.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5475    1.5443    1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    0.0000   -0.5125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9190    1.0735   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.1961   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    2.3666   -1.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    3.2127   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    3.4486   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731    2.7792   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    2.1528   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896    1.5302   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    1.5386    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954    2.1718    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    2.7946    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.3774   -0.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3503   -1.3089   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -1.7536   -2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.6814   -3.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -3.0207   -2.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -4.2007   -1.8571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5771   -3.8993   -0.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0814   -2.4881    0.0030 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8976   -5.3306    3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -6.4780    3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -6.0344    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -4.3149    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -4.9004   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -5.3555   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -6.6120   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -4.3023    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -3.1234    3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829   -3.2790    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.4894    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -1.5247    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -0.7940    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -0.2949    3.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -1.1288    3.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    0.5518    3.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    0.4202    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    1.7019    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.0056   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    3.8439   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    4.2370   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202    2.1349   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    1.0379   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    1.0533    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    2.1814    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    3.2825    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -2.2908   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -0.6837   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169   -0.8685    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.0143   -3.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -1.0993   -4.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.1284   -3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -3.2426   -3.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -4.5756   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -5.0045   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -4.0076   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -4.6815    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -2.4477   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 29 17  1  0  0  0  0
 19 21  1  0  0  0  0
 17 15  1  0  0  0  0
 21 22  2  0  0  0  0
 15 13  1  0  0  0  0
 22 23  1  0  0  0  0
 13 11  1  0  0  0  0
 10  8  1  0  0  0  0
 36 29  1  0  0  0  0
  8  2  1  0  0  0  0
 17 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 29 30  1  1  0  0  0
  4  6  1  0  0  0  0
 34 33  1  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  1  0  0  0
  8  9  2  0  0  0  0
 34 35  1  0  0  0  0
  2  1  2  3  0  0  0
 13 14  1  0  0  0  0
  4  5  2  0  0  0  0
 33 31  2  0  0  0  0
 31 32  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  2  0  0  0  0
 31 29  1  0  0  0  0
 23 24  2  0  0  0  0
 11 10  1  0  0  0  0
 24 25  1  0  0  0  0
 36 35  1  0  0  0  0
 25 26  2  0  0  0  0
 36 74  1  6  0  0  0
 26 27  1  0  0  0  0
 36 11  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 33 69  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 17 55  1  6  0  0  0
 15 53  1  1  0  0  0
 13 49  1  6  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 16 54  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  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
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    2.7267   -5.5751    3.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -4.8230    2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -5.1598    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661   -5.4781   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -5.8808   -0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -5.3112   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -5.5625   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -3.5641    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -2.7543    0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -3.3416    2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -2.2428    1.5634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3428   -2.3874    2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -0.8089    1.8137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6884   -0.4058    3.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    0.2870    1.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5475    1.5443    1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    0.0000   -0.5125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9190    1.0735   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.1961   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    2.3666   -1.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    3.2127   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    3.4486   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731    2.7792   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    2.1528   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896    1.5302   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    1.5386    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954    2.1718    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    2.7946    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.3774   -0.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3503   -1.3089   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -1.7536   -2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.6814   -3.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -3.0207   -2.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -4.2007   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -3.8993   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -2.4881    0.0030 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8976   -5.3306    3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -6.4780    3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -6.0344    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -4.3149    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -4.9004   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -5.3555   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -6.6120   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -4.3023    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -3.1234    3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829   -3.2790    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.4894    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -1.5247    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -0.7940    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -0.2949    3.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -1.1288    3.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    0.5518    3.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    0.4202    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    1.7019    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.0056   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    3.8439   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    4.2370   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202    2.1349   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    1.0379   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    1.0533    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    2.1814    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    3.2825    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -2.2908   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -0.6837   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169   -0.8685    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.0143   -3.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -1.0993   -4.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.1284   -3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -3.2426   -3.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -4.5756   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -5.0045   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -4.0076   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -4.6815    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -2.4477   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 29 17  1  0
 19 21  1  0
 17 15  1  0
 21 22  2  0
 15 13  1  0
 22 23  1  0
 13 11  1  0
 10  8  1  0
 36 29  1  0
  8  2  1  0
 17 18  1  0
  2  3  1  0
  3  4  1  0
 29 30  1  1
  4  6  1  0
 34 33  1  0
  6  7  1  0
 11 12  1  1
  8  9  2  0
 34 35  1  0
  2  1  2  3
 13 14  1  0
  4  5  2  0
 33 31  2  0
 31 32  1  0
 15 16  1  0
 19 20  2  0
 31 29  1  0
 23 24  2  0
 11 10  1  0
 24 25  1  0
 36 35  1  0
 25 26  2  0
 36 74  1  6
 26 27  1  0
 36 11  1  0
 27 28  2  0
 28 23  1  0
 34 70  1  0
 34 71  1  0
 33 69  1  0
 35 72  1  0
 35 73  1  0
 17 55  1  6
 15 53  1  1
 13 49  1  6
 30 63  1  0
 30 64  1  0
 30 65  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 16 54  1  0
 10 44  1  0
 10 45  1  0
 21 56  1  0
 22 57  1  0
  3 39  1  0
  3 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  1 37  1  0
  1 38  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
M  END


  Mrv1652306202100593D          

 74 76  0  0  0  0            999 V2000
    2.7267   -5.5751    3.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -4.8230    2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -5.1598    1.1732 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7661   -5.4781   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -5.8808   -0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -5.3112   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -5.5625   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -3.5641    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -2.7543    0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -3.3416    2.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0296   -2.2428    1.5634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3428   -2.3874    2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -0.8089    1.8137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6884   -0.4058    3.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    0.2870    1.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5475    1.5443    1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    0.0000   -0.5125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9190    1.0735   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.1961   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    2.3666   -1.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    3.2127   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    3.4486   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731    2.7792   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    2.1528   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896    1.5302   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    1.5386    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954    2.1718    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    2.7946    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.3774   -0.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3503   -1.3089   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -1.7536   -2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.6814   -3.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -3.0207   -2.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -4.2007   -1.8571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5771   -3.8993   -0.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0814   -2.4881    0.0030 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8976   -5.3306    3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -6.4780    3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -6.0344    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -4.3149    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -4.9004   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -5.3555   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -6.6120   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -4.3023    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -3.1234    3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829   -3.2790    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.4894    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -1.5247    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -0.7940    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -0.2949    3.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -1.1288    3.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    0.5518    3.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    0.4202    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    1.7019    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.0056   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    3.8439   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    4.2370   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202    2.1349   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    1.0379   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    1.0533    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    2.1814    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    3.2825    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -2.2908   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -0.6837   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169   -0.8685    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.0143   -3.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -1.0993   -4.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.1284   -3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -3.2426   -3.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -4.5756   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -5.0045   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -4.0076   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -4.6815    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -2.4477   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 29 17  1  0  0  0  0
 19 21  1  0  0  0  0
 17 15  1  0  0  0  0
 21 22  2  0  0  0  0
 15 13  1  0  0  0  0
 22 23  1  0  0  0  0
 13 11  1  0  0  0  0
 10  8  1  0  0  0  0
 36 29  1  0  0  0  0
  8  2  1  0  0  0  0
 17 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 29 30  1  1  0  0  0
  4  6  1  0  0  0  0
 34 33  1  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  1  0  0  0
  8  9  2  0  0  0  0
 34 35  1  0  0  0  0
  2  1  2  3  0  0  0
 13 14  1  0  0  0  0
  4  5  2  0  0  0  0
 33 31  2  0  0  0  0
 31 32  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  2  0  0  0  0
 31 29  1  0  0  0  0
 23 24  2  0  0  0  0
 11 10  1  0  0  0  0
 24 25  1  0  0  0  0
 36 35  1  0  0  0  0
 25 26  2  0  0  0  0
 36 74  1  6  0  0  0
 26 27  1  0  0  0  0
 36 11  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 33 69  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 17 55  1  6  0  0  0
 15 53  1  1  0  0  0
 13 49  1  6  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 16 54  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  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
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032093

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC(=O)C(\[H])=C(\[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]2(C(=C([H])C([H])([H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C(=O)C(=C([H])[H])C([H])([H])C(=O)OC([H])([H])[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O6/c1-19(17-26(33)35-6)23(31)18-29(4)21(3)27(34)28(30(5)20(2)11-10-14-24(29)30)36-25(32)16-15-22-12-8-7-9-13-22/h7-9,11-13,15-16,21,24,27-28,34H,1,10,14,17-18H2,2-6H3/b16-15-/t21-,24-,27-,28+,29+,30+/m1/s1

> <INCHI_KEY>
GNIIZEDYOFXUJV-VMFJDJGZSA-N

> <FORMULA>
C30H38O6

> <MOLECULAR_WEIGHT>
494.628

> <EXACT_MASS>
494.266838944

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.43580455652472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 5-[(1R,2S,3R,4R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-4-{[(2Z)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylidene-4-oxopentanoate

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.404580306666666

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892991698245307

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2830054311875028

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
139.77450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-[(1R,2S,3R,4R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-4-{[(2Z)-3-phenylprop-2-enoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylidene-4-oxopentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    2.7267   -5.5751    3.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -4.8230    2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -5.1598    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661   -5.4781   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -5.8808   -0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -5.3112   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -5.5625   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -3.5641    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -2.7543    0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -3.3416    2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -2.2428    1.5634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3428   -2.3874    2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -0.8089    1.8137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6884   -0.4058    3.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    0.2870    1.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5475    1.5443    1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    0.0000   -0.5125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9190    1.0735   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.1961   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    2.3666   -1.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    3.2127   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    3.4486   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731    2.7792   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    2.1528   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896    1.5302   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    1.5386    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954    2.1718    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    2.7946    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.3774   -0.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3503   -1.3089   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -1.7536   -2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.6814   -3.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -3.0207   -2.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -4.2007   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -3.8993   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -2.4881    0.0030 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8976   -5.3306    3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -6.4780    3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -6.0344    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -4.3149    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -4.9004   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -5.3555   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -6.6120   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -4.3023    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -3.1234    3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829   -3.2790    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.4894    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -1.5247    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2459   -1.1288    3.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    0.5518    3.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    0.4202    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8655    0.0056   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    3.8439   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    4.2370   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202    2.1349   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    1.0379   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    1.0533    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    2.1814    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    3.2825    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -2.2908   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -0.6837   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169   -0.8685    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.0143   -3.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -1.0993   -4.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.1284   -3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -3.2426   -3.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -4.5756   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -5.0045   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -4.0076   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -4.6815    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -2.4477   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 29 17  1  0
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 10  8  1  0
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 29 30  1  1
  4  6  1  0
 34 33  1  0
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 11 12  1  1
  8  9  2  0
 34 35  1  0
  2  1  2  3
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 28 62  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       2.727  -5.575   3.121  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.078  -4.823   2.064  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.247  -5.160   1.173  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.766  -5.478  -0.231  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.646  -5.881  -0.522  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.789  -5.311  -1.118  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.426  -5.563  -2.476  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.340  -3.564   1.690  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.912  -2.754   0.962  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.934  -3.342   2.243  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.030  -2.243   1.563  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.343  -2.387   2.273  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.625  -0.809   1.814  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.688  -0.406   3.302  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.103   0.287   1.010  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.548   1.544   1.271  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.156   0.000  -0.513  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.919   1.073  -1.125  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.243   2.196  -1.453  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.963   2.367  -1.335  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.122   3.213  -2.062  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.421   3.449  -1.813  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.273   2.779  -0.826  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.451   2.153  -1.247  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.290   1.530  -0.319  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.960   1.539   1.036  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.795   2.172   1.464  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.956   2.795   0.538  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.820  -1.377  -0.854  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.350  -1.309  -0.624  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.663  -1.754  -2.361  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.795  -0.681  -3.415  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.441  -3.021  -2.763  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.298  -4.201  -1.857  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.577  -3.899  -0.386  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.081  -2.488   0.003  0.00  0.00           C+0
HETATM   37  H   UNK     0       1.898  -5.331   3.776  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.278  -6.478   3.370  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.794  -6.034   1.542  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.944  -4.315   1.143  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.611  -4.900  -2.785  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.296  -5.356  -3.104  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.145  -6.612  -2.607  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.407  -4.302   2.195  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.050  -3.123   3.310  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.883  -3.279   1.942  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.217  -2.489   3.358  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.993  -1.525   2.133  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.666  -0.794   1.468  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.311  -0.295   3.733  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.246  -1.129   3.901  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.205   0.552   3.428  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.118   0.420   1.394  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.209   1.702   0.567  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.866   0.006  -0.919  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.601   3.844  -2.775  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.921   4.237  -2.372  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.720   2.135  -2.300  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.199   1.038  -0.654  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.612   1.053   1.757  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.535   2.181   2.519  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.050   3.283   0.891  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.828  -2.291  -0.684  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.845  -0.684  -1.376  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.617  -0.869   0.336  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.047   0.014  -3.364  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.799  -1.099  -4.428  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.732  -0.128  -3.304  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.338  -3.243  -3.823  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.727  -4.576  -1.961  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.963  -5.005  -2.193  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.648  -4.008  -0.189  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.085  -4.681   0.198  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.958  -2.448  -0.355  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    8    3    1                                                  
CONECT    3    2    4   39   40                                             
CONECT    4    3    6    5                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6   41   42   43                                             
CONECT    8   10    2    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11   44   45                                             
CONECT   11   13   12   10   36                                             
CONECT   12   11   46   47   48                                             
CONECT   13   15   11   14   49                                             
CONECT   14   13   50   51   52                                             
CONECT   15   17   13   16   53                                             
CONECT   16   15   54                                                       
CONECT   17   29   15   18   55                                             
CONECT   18   19   17                                                       
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   56                                                  
CONECT   22   21   23   57                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   58                                                  
CONECT   25   24   26   59                                                  
CONECT   26   25   27   60                                                  
CONECT   27   26   28   61                                                  
CONECT   28   27   23   62                                                  
CONECT   29   17   36   30   31                                             
CONECT   30   29   63   64   65                                             
CONECT   31   33   32   29                                                  
CONECT   32   31   66   67   68                                             
CONECT   33   34   31   69                                                  
CONECT   34   33   35   70   71                                             
CONECT   35   34   36   72   73                                             
CONECT   36   29   35   74   11                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
    2.7267   -5.5751    3.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -4.8230    2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -5.1598    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661   -5.4781   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -5.8808   -0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -5.3112   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -5.5625   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -3.5641    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -2.7543    0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -3.3416    2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -2.2428    1.5634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3428   -2.3874    2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -0.8089    1.8137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6884   -0.4058    3.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    0.2870    1.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9564    2.7946    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.3774   -0.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3503   -1.3089   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -1.7536   -2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.6814   -3.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -3.0207   -2.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -4.2007   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -3.8993   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -2.4881    0.0030 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2778   -6.4780    3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -6.0344    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -4.3149    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -4.9004   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -5.3555   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -6.6120   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -4.3023    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -3.1234    3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829   -3.2790    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.4894    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -1.5247    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -0.7940    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -0.2949    3.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -1.1288    3.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    0.5518    3.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    0.4202    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    1.7019    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.0056   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    3.8439   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    4.2370   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202    2.1349   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    1.0379   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    1.0533    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    2.1814    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    3.2825    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -2.2908   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -0.6837   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169   -0.8685    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.0143   -3.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -1.0993   -4.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.1284   -3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -3.2426   -3.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -4.5756   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -5.0045   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -4.0076   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -4.6815    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -2.4477   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 29 17  1  0
 19 21  1  0
 17 15  1  0
 21 22  2  0
 15 13  1  0
 22 23  1  0
 13 11  1  0
 10  8  1  0
 36 29  1  0
  8  2  1  0
 17 18  1  0
  2  3  1  0
  3  4  1  0
 29 30  1  1
  4  6  1  0
 34 33  1  0
  6  7  1  0
 11 12  1  1
  8  9  2  0
 34 35  1  0
  2  1  2  3
 13 14  1  0
  4  5  2  0
 33 31  2  0
 31 32  1  0
 15 16  1  0
 19 20  2  0
 31 29  1  0
 23 24  2  0
 11 10  1  0
 24 25  1  0
 36 35  1  0
 25 26  2  0
 36 74  1  6
 26 27  1  0
 36 11  1  0
 27 28  2  0
 28 23  1  0
 34 70  1  0
 34 71  1  0
 33 69  1  0
 35 72  1  0
 35 73  1  0
 17 55  1  6
 15 53  1  1
 13 49  1  6
 30 63  1  0
 30 64  1  0
 30 65  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 16 54  1  0
 10 44  1  0
 10 45  1  0
 21 56  1  0
 22 57  1  0
  3 39  1  0
  3 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  1 37  1  0
  1 38  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl 5-[(1R,2S,3R,4R,4ar,8ar)-3-hydroxy-1,2,4a,5-tetramethyl-4-{[(2Z)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylidene-4-oxopentanoic acid	Generator

Chemical Formula

C₃₀H₃₈O₆

Average Mass

494.6280 Da

Monoisotopic Mass

494.26684 Da

IUPAC Name

methyl 5-[(1R,2S,3R,4R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-4-{[(2Z)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylidene-4-oxopentanoate

Traditional Name

methyl 5-[(1R,2S,3R,4R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-4-{[(2Z)-3-phenylprop-2-enoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylidene-4-oxopentanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC(=O)C(\[H])=C(\[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]2(C(=C([H])C([H])([H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C(=O)C(=C([H])[H])C([H])([H])C(=O)OC([H])([H])[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H38O6/c1-19(17-26(33)35-6)23(31)18-29(4)21(3)27(34)28(30(5)20(2)11-10-14-24(29)30)36-25(32)16-15-22-12-8-7-9-13-22/h7-9,11-13,15-16,21,24,27-28,34H,1,10,14,17-18H2,2-6H3/b16-15-/t21-,24-,27-,28+,29+,30+/m1/s1

InChI Key

GNIIZEDYOFXUJV-VMFJDJGZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Ramularia collo-cygni	JEOL database	Chin, Y. -W., et al, Phytochemistry 67, 1243 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Cinnamic acid or derivatives
Cinnamic acid ester
Gamma-keto acid
Styrene
Fatty acid ester
Fatty acid methyl ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Keto acid
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Ketone
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.9	ALOGPS
logP	5.4	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.77 m³·mol⁻¹	ChemAxon
Polarizability	53.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10021978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11847504

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chin, Y. -W., et al. (2006). Chin, Y. -W., et al, Phytochemistry 67, 1243 (2006). Phytochem..

Showing NP-Card for premnone B (NP0032093)

MOL for NP0032093 (premnone B)

3D MOL for NP0032093 (premnone B)

3D SDF for NP0032093 (premnone B)

3D-SDF for NP0032093 (premnone B)

PDB for NP0032093 (premnone B)

3D PDB for NP0032093 (premnone B)

SMILES for NP0032093 (premnone B)

INCHI for NP0032093 (premnone B)

Structure for NP0032093 (premnone B)

3D Structure for NP0032093 (premnone B)