NP-MRD: Showing NP-Card for Norstaminone A (NP0025627)

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Record Information

Version

1.0

Created at

2021-06-19 17:42:21 UTC

Updated at

2021-06-29 23:50:41 UTC

NP-MRD ID

NP0025627

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Norstaminone A

Provided By

JEOL Database JEOL Logo

Description

(1R,2S,3S,4aS,6R,8R,8aS)-2,6-bis(acetyloxy)-8-[(1E)-2-ethenyl-3-oxobut-1-en-1-yl]-3-hydroxy-4,4,8a-trimethyl-7-oxo-decahydronaphthalen-1-yl benzoate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Norstaminone A is found in Orthosiphon aristatus and Orthosiphon stamineus. It was first documented in 2021 (PMID: 34352962). Based on a literature review very few articles have been published on (1R,2S,3S,4aS,6R,8R,8aS)-2,6-bis(acetyloxy)-8-[(1E)-2-ethenyl-3-oxobut-1-en-1-yl]-3-hydroxy-4,4,8a-trimethyl-7-oxo-decahydronaphthalen-1-yl benzoate (PMID: 34352961) (PMID: 34352960) (PMID: 34352959) (PMID: 34352958) (PMID: 34352957) (PMID: 34352956).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119423D          

 75 77  0  0  0  0            999 V2000
    4.0659   -0.8018    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    0.4508    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    1.3585    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.1287    2.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -0.0780    2.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6261   -0.8544    3.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -0.5002    4.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784   -2.1386    3.3935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6228   -3.0493    2.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -4.3677    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5501   -4.8164    3.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2308    2.8916   -3.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
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 10 11  1  0  0  0  0
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 21 22  1  0  0  0  0
 14 13  1  0  0  0  0
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  3  2  1  0  0  0  0
 15 17  1  0  0  0  0
  2  1  2  0  0  0  0
  8  6  1  0  0  0  0
  3 37  1  0  0  0  0
 35 36  1  1  0  0  0
 37 39  2  0  0  0  0
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 38 73  1  0  0  0  0
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M  END

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
    4.0659   -0.8018    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    0.4508    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    1.3585    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.1287    2.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6261   -0.8544    3.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -0.5002    4.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3311   -4.3677    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -5.1996    1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3725   -0.3560   -0.8793 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4810    1.5947   -1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0020   -0.5107   -4.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6717   -3.7308   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8360    2.2087    2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    1.4573    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.8809    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3800    2.9635    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    3.7160    2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
 15 14  1  0
 14 51  1  6
 35 25  1  0
 26 27  1  0
 35 14  1  0
 27 29  1  0
 29 30  2  0
  5  4  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 20 18  1  0
 32 33  1  0
  8  9  1  0
 33 34  2  0
 34 29  1  0
 20 25  1  0
  9 10  1  0
 15 16  1  6
 10 11  1  0
 18 15  1  0
 10 12  2  0
 18 19  1  0
 27 28  2  0
 35  5  1  0
  5 44  1  6
 20 21  1  0
 21 22  1  0
 14 13  1  0
 22 23  1  0
 25 26  1  0
 22 24  2  0
 13  8  1  0
  3  2  1  0
 15 17  1  0
  2  1  2  0
  8  6  1  0
  3 37  1  0
 35 36  1  1
 37 39  2  0
  5  6  1  0
 37 38  1  0
 20 60  1  1
 18 58  1  6
 25 64  1  1
 13 49  1  0
 13 50  1  0
  8 45  1  1
  4 43  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 19 59  1  0
 17 55  1  0
 17 56  1  0
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 36 70  1  0
 36 71  1  0
 36 72  1  0
 30 65  1  0
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 32 67  1  0
 33 68  1  0
 34 69  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
  2 42  1  0
  1 40  1  0
  1 41  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
M  END


  Mrv1652306192119423D          

 75 77  0  0  0  0            999 V2000
    4.0659   -0.8018    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    0.4508    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    1.3585    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.1287    2.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -0.0780    2.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6261   -0.8544    3.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -0.5002    4.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784   -2.1386    3.3935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6228   -3.0493    2.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -4.3677    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -5.1996    1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -4.8164    3.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -1.8535    2.7048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3330   -1.1418    1.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6352   -1.1347    0.4436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0063   -2.6025    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852   -0.5526    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -0.3560   -0.8793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5715   -1.1531   -1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    1.0150   -0.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4810    1.5947   -1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    2.9557   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    3.4364   -3.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    3.6836   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    0.9007    0.1235 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5601    0.0659   -0.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.6580   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    1.8527   -1.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -0.3676   -2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.0706   -2.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -0.8553   -3.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321   -2.2213   -3.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -2.6651   -2.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -1.7425   -2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    0.2421    1.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3426    1.2381    2.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    2.6915    2.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    2.8349    2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    3.6385    2.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -1.2399    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672   -1.4154    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    0.8605    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    1.8831    3.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -0.7752    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -2.5255    4.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -6.2581    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -5.0258    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -4.9543    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -1.2495    3.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -2.8046    2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -1.7740    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -2.6290   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -3.1453    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -3.1647   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -0.7748    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433   -0.9843    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638    0.5318    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -0.2016   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -0.5720   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    1.6488   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    4.4984   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    2.8916   -3.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    3.3012   -4.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739    1.8966    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    1.1349   -3.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020   -0.5107   -4.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -2.9416   -3.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -3.7308   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -2.1094   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360    2.2087    2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    1.4573    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.8809    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    1.9656    2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    2.9635    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    3.7160    2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
 15 14  1  0  0  0  0
 14 51  1  6  0  0  0
 35 25  1  0  0  0  0
 26 27  1  0  0  0  0
 35 14  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
  5  4  1  0  0  0  0
 30 31  1  0  0  0  0
  3  4  2  0  0  0  0
 31 32  2  0  0  0  0
 20 18  1  0  0  0  0
 32 33  1  0  0  0  0
  8  9  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 20 25  1  0  0  0  0
  9 10  1  0  0  0  0
 15 16  1  6  0  0  0
 10 11  1  0  0  0  0
 18 15  1  0  0  0  0
 10 12  2  0  0  0  0
 18 19  1  0  0  0  0
 27 28  2  0  0  0  0
 35  5  1  0  0  0  0
  5 44  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 13  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 22 24  2  0  0  0  0
 13  8  1  0  0  0  0
  3  2  1  0  0  0  0
 15 17  1  0  0  0  0
  2  1  2  0  0  0  0
  8  6  1  0  0  0  0
  3 37  1  0  0  0  0
 35 36  1  1  0  0  0
 37 39  2  0  0  0  0
  5  6  1  0  0  0  0
 37 38  1  0  0  0  0
 20 60  1  1  0  0  0
 18 58  1  6  0  0  0
 25 64  1  1  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
  8 45  1  1  0  0  0
  4 43  1  0  0  0  0
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 16 54  1  0  0  0  0
 19 59  1  0  0  0  0
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 17 56  1  0  0  0  0
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 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
  2 42  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]2(C([H])([H])[H])[C@@]([H])(C(\[H])=C(/C([H])=C([H])[H])C(=O)C([H])([H])[H])C(=O)[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O9/c1-8-19(16(2)31)14-21-24(34)22(37-17(3)32)15-23-29(5,6)26(35)25(38-18(4)33)27(30(21,23)7)39-28(36)20-12-10-9-11-13-20/h8-14,21-23,25-27,35H,1,15H2,2-7H3/b19-14+/t21-,22+,23-,25-,26+,27-,30+/m0/s1

> <INCHI_KEY>
PHXNLVUWPCOMGG-HSGILHHISA-N

> <FORMULA>
C30H36O9

> <MOLECULAR_WEIGHT>
540.609

> <EXACT_MASS>
540.235932739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.603563359596684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4aS,6R,8R,8aS)-2,6-bis(acetyloxy)-8-[(1E)-2-ethenyl-3-oxobut-1-en-1-yl]-3-hydroxy-4,4,8a-trimethyl-7-oxo-decahydronaphthalen-1-yl benzoate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
3.6319931723333334

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.663846228470813

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.535061108223996

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3878554398197407

> <JCHEM_POLAR_SURFACE_AREA>
133.27

> <JCHEM_REFRACTIVITY>
141.03340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4aS,6R,8R,8aS)-2,6-bis(acetyloxy)-8-[(1E)-2-ethenyl-3-oxobut-1-en-1-yl]-3-hydroxy-4,4,8a-trimethyl-7-oxo-hexahydro-1H-naphthalen-1-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
    4.0659   -0.8018    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    0.4508    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    1.3585    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.1287    2.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -0.0780    2.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6261   -0.8544    3.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -0.5002    4.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784   -2.1386    3.3935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6228   -3.0493    2.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -4.3677    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -5.1996    1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -4.8164    3.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -1.8535    2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330   -1.1418    1.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6352   -1.1347    0.4436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0063   -2.6025    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852   -0.5526    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -0.3560   -0.8793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5715   -1.1531   -1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    1.0150   -0.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4810    1.5947   -1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    2.9557   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    3.4364   -3.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    3.6836   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    0.9007    0.1235 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5601    0.0659   -0.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.6580   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    1.8527   -1.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -0.3676   -2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.0706   -2.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -0.8553   -3.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321   -2.2213   -3.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -2.6651   -2.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -1.7425   -2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    0.2421    1.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3426    1.2381    2.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    2.6915    2.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    2.8349    2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    3.6385    2.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -1.2399    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672   -1.4154    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    0.8605    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    1.8831    3.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -0.7752    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -2.5255    4.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -6.2581    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -5.0258    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -4.9543    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -1.2495    3.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -2.8046    2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -1.7740    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -2.6290   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -3.1453    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -3.1647   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -0.7748    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433   -0.9843    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638    0.5318    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -0.2016   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -0.5720   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    1.6488   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    4.4984   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    2.8916   -3.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    3.3012   -4.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739    1.8966    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    1.1349   -3.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020   -0.5107   -4.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -2.9416   -3.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -3.7308   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -2.1094   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360    2.2087    2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    1.4573    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.8809    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    1.9656    2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    2.9635    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    3.7160    2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
 15 14  1  0
 14 51  1  6
 35 25  1  0
 26 27  1  0
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 27 29  1  0
 29 30  2  0
  5  4  1  0
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  8  9  1  0
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 15 16  1  6
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 35  5  1  0
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 25 26  1  0
 22 24  2  0
 13  8  1  0
  3  2  1  0
 15 17  1  0
  2  1  2  0
  8  6  1  0
  3 37  1  0
 35 36  1  1
 37 39  2  0
  5  6  1  0
 37 38  1  0
 20 60  1  1
 18 58  1  6
 25 64  1  1
 13 49  1  0
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  8 45  1  1
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  1 40  1  0
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 38 73  1  0
 38 74  1  0
 38 75  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.066  -0.802   1.518  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.737   0.451   1.176  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.964   1.359   2.002  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.710   1.129   2.444  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.826  -0.078   2.187  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.626  -0.854   3.501  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.109  -0.500   4.578  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.178  -2.139   3.393  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.623  -3.049   2.624  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.331  -4.368   2.785  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.244  -5.200   1.937  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.550  -4.816   3.502  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.516  -1.853   2.705  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.333  -1.142   1.340  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.635  -1.135   0.444  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.006  -2.603   0.080  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.885  -0.553   1.138  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.373  -0.356  -0.879  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.571  -1.153  -1.765  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.703   1.015  -0.656  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.481   1.595  -1.965  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.394   2.956  -1.984  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.087   3.436  -3.369  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.579   3.684  -1.020  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.368   0.901   0.124  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.560   0.066  -0.615  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.401   0.658  -1.493  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.484   1.853  -1.723  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.256  -0.368  -2.148  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.331   0.071  -2.932  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.168  -0.855  -3.557  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.932  -2.221  -3.407  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.859  -2.665  -2.634  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.020  -1.742  -2.006  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.578   0.242   1.527  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.343   1.238   2.438  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.571   2.692   2.390  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.071   2.835   2.313  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.869   3.639   2.746  0.00  0.00           O+0
HETATM   40  H   UNK     0       3.759  -1.240   2.463  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.667  -1.415   0.854  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.105   0.861   0.237  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.266   1.883   3.095  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.358  -0.775   1.531  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.338  -2.526   4.407  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.013  -6.258   2.086  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.282  -5.026   2.229  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.095  -4.954   0.882  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.143  -1.250   3.369  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.036  -2.805   2.562  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.630  -1.774   0.775  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.772  -2.629  -0.705  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.416  -3.145   0.938  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.139  -3.165  -0.285  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.786  -0.775   0.551  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.043  -0.984   2.130  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.864   0.532   1.234  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.319  -0.202  -1.413  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.339  -0.572  -2.514  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.409   1.649  -0.109  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.828   4.498  -3.334  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.231   2.892  -3.774  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.963   3.301  -4.008  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.074   1.897   0.248  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.523   1.135  -3.057  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.002  -0.511  -4.164  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.582  -2.942  -3.898  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.672  -3.731  -2.526  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.183  -2.109  -1.417  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.836   2.209   2.476  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.348   1.457   2.091  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.429   0.881   3.468  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.564   1.966   2.756  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.380   2.963   1.272  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.378   3.716   2.885  0.00  0.00           H+0
CONECT    1    2   40   41                                                  
CONECT    2    3    1   42                                                  
CONECT    3    4    2   37                                                  
CONECT    4    5    3   43                                                  
CONECT    5    4   35   44    6                                             
CONECT    6    7    8    5                                                  
CONECT    7    6                                                            
CONECT    8    9   13    6   45                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   46   47   48                                             
CONECT   12   10                                                            
CONECT   13   14    8   49   50                                             
CONECT   14   15   51   35   13                                             
CONECT   15   14   16   18   17                                             
CONECT   16   15   52   53   54                                             
CONECT   17   15   55   56   57                                             
CONECT   18   20   15   19   58                                             
CONECT   19   18   59                                                       
CONECT   20   18   25   21   60                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   61   62   63                                             
CONECT   24   22                                                            
CONECT   25   35   20   26   64                                             
CONECT   26   27   25                                                       
CONECT   27   26   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31   65                                                  
CONECT   31   30   32   66                                                  
CONECT   32   31   33   67                                                  
CONECT   33   32   34   68                                                  
CONECT   34   33   29   69                                                  
CONECT   35   25   14    5   36                                             
CONECT   36   35   70   71   72                                             
CONECT   37    3   39   38                                                  
CONECT   38   37   73   74   75                                             
CONECT   39   37                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    8                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END

RDKit          3D

75 77  0  0  0  0  0  0  0  0999 V2000
    4.0659   -0.8018    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    0.4508    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    1.3585    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.1287    2.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -0.0780    2.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6261   -0.8544    3.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -0.5002    4.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784   -2.1386    3.3935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6228   -3.0493    2.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -4.3677    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -5.1996    1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -4.8164    3.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -1.8535    2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330   -1.1418    1.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6352   -1.1347    0.4436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0063   -2.6025    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852   -0.5526    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5715   -1.1531   -1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    1.0150   -0.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4810    1.5947   -1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    2.9557   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    3.4364   -3.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    3.6836   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    0.9007    0.1235 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5601    0.0659   -0.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.6580   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    1.8527   -1.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -0.3676   -2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.0706   -2.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -0.8553   -3.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321   -2.2213   -3.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -2.6651   -2.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -1.7425   -2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    0.2421    1.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3426    1.2381    2.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    2.6915    2.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    2.8349    2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    3.6385    2.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -1.2399    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672   -1.4154    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    0.8605    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    1.8831    3.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -0.7752    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -2.5255    4.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -6.2581    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -5.0258    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -4.9543    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -1.2495    3.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -2.8046    2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -1.7740    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -2.6290   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -3.1453    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -3.1647   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -0.7748    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433   -0.9843    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638    0.5318    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -0.2016   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -0.5720   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    1.6488   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    4.4984   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    2.8916   -3.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    3.3012   -4.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739    1.8966    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    1.1349   -3.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020   -0.5107   -4.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -2.9416   -3.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -3.7308   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -2.1094   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360    2.2087    2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    1.4573    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.8809    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    1.9656    2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    2.9635    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    3.7160    2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
 15 14  1  0
 14 51  1  6
 35 25  1  0
 26 27  1  0
 35 14  1  0
 27 29  1  0
 29 30  2  0
  5  4  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 20 18  1  0
 32 33  1  0
  8  9  1  0
 33 34  2  0
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 20 25  1  0
  9 10  1  0
 15 16  1  6
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 18 15  1  0
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 35  5  1  0
  5 44  1  6
 20 21  1  0
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 14 13  1  0
 22 23  1  0
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 22 24  2  0
 13  8  1  0
  3  2  1  0
 15 17  1  0
  2  1  2  0
  8  6  1  0
  3 37  1  0
 35 36  1  1
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  5  6  1  0
 37 38  1  0
 20 60  1  1
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 25 64  1  1
 13 49  1  0
 13 50  1  0
  8 45  1  1
  4 43  1  0
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 36 70  1  0
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 11 46  1  0
 11 47  1  0
 11 48  1  0
 23 61  1  0
 23 62  1  0
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  2 42  1  0
  1 40  1  0
  1 41  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S,4AS,6R,8R,8as)-2,6-bis(acetyloxy)-8-[(1E)-2-ethenyl-3-oxobut-1-en-1-yl]-3-hydroxy-4,4,8a-trimethyl-7-oxo-decahydronaphthalen-1-yl benzoic acid	Generator

Chemical Formula

C₃₀H₃₆O₉

Average Mass

540.6090 Da

Monoisotopic Mass

540.23593 Da

IUPAC Name

(1R,2S,3S,4aS,6R,8R,8aS)-2,6-bis(acetyloxy)-8-[(1E)-2-ethenyl-3-oxobut-1-en-1-yl]-3-hydroxy-4,4,8a-trimethyl-7-oxo-decahydronaphthalen-1-yl benzoate

Traditional Name

(1R,2S,3S,4aS,6R,8R,8aS)-2,6-bis(acetyloxy)-8-[(1E)-2-ethenyl-3-oxobut-1-en-1-yl]-3-hydroxy-4,4,8a-trimethyl-7-oxo-hexahydro-1H-naphthalen-1-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]2(C([H])([H])[H])[C@@]([H])(C(\[H])=C(/C([H])=C([H])[H])C(=O)C([H])([H])[H])C(=O)[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H36O9/c1-8-19(16(2)31)14-21-24(34)22(37-17(3)32)15-23-29(5,6)26(35)25(38-18(4)33)27(30(21,23)7)39-28(36)20-12-10-9-11-13-20/h8-14,21-23,25-27,35H,1,15H2,2-7H3/b19-14+/t21-,22+,23-,25-,26+,27-,30+/m0/s1

InChI Key

PHXNLVUWPCOMGG-HSGILHHISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Orthosiphon aristatus	LOTUS Database	35616633
Orthosiphon stamineus	JEOL database	Awale, S., et al, J. Nat. Prod. 64, 592 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzoate ester
Bicyclic monoterpenoid
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Cyclitol or derivatives
Monocyclic benzene moiety
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Acryloyl-group
Alpha,beta-unsaturated ketone
Cyclic alcohol
Enone
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	2.21	ALOGPS
logP	3.63	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.54	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	133.27 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	141.03 m³·mol⁻¹	ChemAxon
Polarizability	55.6 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

8590355

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10414921

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Velazquez-Mujica J, Losco L, Aksoyler D, Chen HC: Perforator-to-perforator anastomosis as a salvage procedure during harvest of a perforator flap. Arch Plast Surg. 2021 Jul;48(4):467-469. doi: 10.5999/aps.2020.02194. Epub 2021 Jul 15. [PubMed:34352962 ]
Santamaria E, Nahas-Combina L, Altamirano-Arcos C, Vargas-Flores E: Seven steps to deliver a low-cost, efficient, and high-impact online plastic surgery course during COVID-19 confinement: master series microsurgery for residents' experience. Arch Plast Surg. 2021 Jul;48(4):462-466. doi: 10.5999/aps.2021.00360. Epub 2021 Jul 15. [PubMed:34352961 ]
Marchesi A, Garieri P, Amendola F, Marcelli S, Vaienti L: Intraoperative near-infrared spectroscopy for pedicled perforator flaps: a possible tool for the early detection of vascular issues. Arch Plast Surg. 2021 Jul;48(4):457-461. doi: 10.5999/aps.2019.00311. Epub 2021 Jul 15. [PubMed:34352960 ]
Oh D, Son D, Kim J, Kwon SY: Freeze-dried bovine amniotic membrane as a cell delivery scaffold in a porcine model of radiation-induced chronic wounds. Arch Plast Surg. 2021 Jul;48(4):448-456. doi: 10.5999/aps.2020.00997. Epub 2021 Jul 15. [PubMed:34352959 ]
Takaya K, Matsuda N, Asou T, Kishi K: Brown preadipocyte transplantation locally ameliorates obesity. Arch Plast Surg. 2021 Jul;48(4):440-447. doi: 10.5999/aps.2020.02257. Epub 2021 Jul 15. [PubMed:34352958 ]
Saricilar EC, Huang S: Comparison of porcine and human acellular dermal matrix outcomes in wound healing: a deep dive into the evidence. Arch Plast Surg. 2021 Jul;48(4):433-439. doi: 10.5999/aps.2020.02306. Epub 2021 Jul 15. [PubMed:34352957 ]
Will PA, Hirche C, Berner JE, Kneser U, Gazyakan E: Lymphovenous anastomoses with three-dimensional digital hybrid visualization: improving ergonomics for supermicrosurgery in lymphedema. Arch Plast Surg. 2021 Jul;48(4):427-432. doi: 10.5999/aps.2020.01949. Epub 2021 Jul 15. [PubMed:34352956 ]
Vathulya M, Dhingra M, Nongdamba H, Chattopadhyay D, Kapoor A, Dhingra VK, Mago V, Kandwal P: Evaluation of pedicled flaps for type IIIB open fractures of the tibia at a tertiary care center. Arch Plast Surg. 2021 Jul;48(4):417-426. doi: 10.5999/aps.2020.02089. Epub 2021 Jul 15. [PubMed:34352955 ]
Beecher SM, Cahill KC, Theopold C: Pedicled sural flaps versus free anterolateral thigh flaps in reconstruction of dorsal foot and ankle defects in children: a systematic review. Arch Plast Surg. 2021 Jul;48(4):410-416. doi: 10.5999/aps.2020.00983. Epub 2021 Jul 15. [PubMed:34352954 ]
Nicksic PJ, Condit KM, Nayar HS, Michelotti BF: Algorithmic approach to the lymphatic leak after vascular reconstruction: a systematic review. Arch Plast Surg. 2021 Jul;48(4):404-409. doi: 10.5999/aps.2020.02075. Epub 2021 Jul 15. [PubMed:34352953 ]
Schaffer C, Haselbach D, Schiraldi L, Sorelius K, Kalbermatten DF, Raffoul W, di Summa PG: Abdominal-based adipocutaneous advancement flap for reconstructing inguinal defects with contraindications to standard reconstructive approaches: a simple and safe salvage reconstructive option. Arch Plast Surg. 2021 Jul;48(4):395-403. doi: 10.5999/aps.2019.01795. Epub 2021 Jul 15. [PubMed:34352952 ]
Park KC, Choi HJ: Impaction of a continuous glucose monitoring sensor. Arch Plast Surg. 2021 Jul;48(4):392-394. doi: 10.5999/aps.2021.00178. Epub 2021 Jul 15. [PubMed:34352951 ]
Jain A: Jain's hand retractor system and stand: an innovative device for hand surgery. Arch Plast Surg. 2021 Jul;48(4):389-391. doi: 10.5999/aps.2021.00409. Epub 2021 Jul 15. [PubMed:34352950 ]
Papavasiliou T, Park PD, Tejero R, Allain N, Uppal L: Open reduction and internal fixation of metacarpal fractures using a thermoplastic splint as a surgical instrument. Arch Plast Surg. 2021 Jul;48(4):384-388. doi: 10.5999/aps.2021.00122. Epub 2021 Jul 15. [PubMed:34352949 ]
Son TT, Dung PTV, Thuy TTH, Kien VD, Liem NT: The role of rapid tissue expansion in separating xipho-omphalopagus conjoined twins in Vietnam. Arch Plast Surg. 2021 Jul;48(4):378-383. doi: 10.5999/aps.2020.02467. Epub 2021 Jul 15. [PubMed:34352948 ]
Awale, S., et al. (2001). Awale, S., et al, J. Nat. Prod. 64, 592 (2001). J. Nat. Prod..

Showing NP-Card for Norstaminone A (NP0025627)

MOL for NP0025627 (Norstaminone A)

3D MOL for NP0025627 (Norstaminone A)

3D SDF for NP0025627 (Norstaminone A)

3D-SDF for NP0025627 (Norstaminone A)

PDB for NP0025627 (Norstaminone A)

3D PDB for NP0025627 (Norstaminone A)

SMILES for NP0025627 (Norstaminone A)

INCHI for NP0025627 (Norstaminone A)

Structure for NP0025627 (Norstaminone A)

3D Structure for NP0025627 (Norstaminone A)