NP-MRD: Showing NP-Card for alismoxide (NP0030804)

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Record Information

Version

2.0

Created at

2021-06-19 22:03:55 UTC

Updated at

2021-06-29 23:59:00 UTC

NP-MRD ID

NP0030804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alismoxide

Provided By

JEOL Database JEOL Logo

Description

Alismoxide belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. alismoxide is found in Alisma orientalis (SAM) JUZEP , Alisma plantago-aquatica , Alisma orientalis, Cipadessa baccifera , Commiphora opobalsamum , Curcuma phaeocaulis, Curcuma zedoaria , Dysoxylum densiflorum, Guarea kunthiana, Silphium perfoliatum, Viburnum cylindricum and Ziziphus jujuba. alismoxide was first documented in 2016 (PMID: 26979340). Based on a literature review a small amount of articles have been published on Alismoxide (PMID: 28381681) (PMID: 31726856) (PMID: 31359656) (PMID: 30428219).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100033D          

 43 44  0  0  0  0            999 V2000
    4.4776   -1.4053    2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -0.6287    1.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5720    0.8666    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -1.2040    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -1.8595    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -2.4213   -0.1740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8016   -1.7693    0.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0496   -1.9446   -0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5577   -2.6120   -1.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0677   -2.2712   -1.6568 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1663   -0.8840   -2.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -3.2395   -2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -2.2447    2.0552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5380   -3.6559    2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   -1.3354    2.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -2.1943    2.8328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3009   -1.0115    2.4881 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5119   -1.0560    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -1.2821    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -2.4760    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.7239    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    1.2758    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.4209    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    1.0632    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -2.0104   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -3.4963    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.6808    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.9573   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -2.5198    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -3.6990   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -2.2811   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -0.8343   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.6773   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.0812   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -3.1774   -3.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -4.4029    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -3.9590    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.6999    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -1.6376    3.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -3.1272    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -2.1372    3.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.0746    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.8916    3.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  7  8  1  0  0  0  0
  6 26  1  1  0  0  0
  7 13  1  0  0  0  0
  4  2  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  6  0  0  0
  6  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10  6  1  0  0  0  0
  7 27  1  1  0  0  0
 13 16  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
  5  4  2  0  0  0  0
 13 15  1  1  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  5 25  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
  2 21  1  6  0  0  0
 12 35  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 15 39  1  0  0  0  0
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    4.4776   -1.4053    2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -0.6287    1.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5720    0.8666    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -1.2040    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -1.8595    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -2.4213   -0.1740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8016   -1.7693    0.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0496   -1.9446   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -2.6120   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -2.2712   -1.6568 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1663   -0.8840   -2.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -3.2395   -2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -2.2447    2.0552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5380   -3.6559    2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   -1.3354    2.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -2.1943    2.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -1.0115    2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119   -1.0560    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -1.2821    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -2.4760    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.7239    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    1.2758    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.4209    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    1.0632    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -2.0104   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -3.4963    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.6808    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.9573   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -2.5198    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -3.6990   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -2.2811   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -0.8343   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.6773   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.0812   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -3.1774   -3.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -4.4029    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -3.9590    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.6999    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -1.6376    3.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -3.1272    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -2.1372    3.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.0746    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.8916    3.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  4 17  1  0
  6  7  1  0
 13 14  1  0
  7  8  1  0
  6 26  1  1
  7 13  1  0
  4  2  1  0
  8  9  1  0
 10 12  1  6
  6  5  1  0
 10 11  1  0
 10  6  1  0
  7 27  1  1
 13 16  1  0
  2  1  1  0
  9 10  1  0
  2  3  1  0
  5  4  2  0
 13 15  1  1
  9 30  1  0
  9 31  1  0
  8 28  1  0
  8 29  1  0
  5 25  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
  2 21  1  6
 12 35  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
 15 39  1  0
M  END


  Mrv1652306202100033D          

 43 44  0  0  0  0            999 V2000
    4.4776   -1.4053    2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -0.6287    1.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5720    0.8666    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -1.2040    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -1.8595    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -2.4213   -0.1740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8016   -1.7693    0.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0496   -1.9446   -0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5577   -2.6120   -1.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0677   -2.2712   -1.6568 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1663   -0.8840   -2.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -3.2395   -2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -2.2447    2.0552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5380   -3.6559    2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   -1.3354    2.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -2.1943    2.8328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3009   -1.0115    2.4881 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5119   -1.0560    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -1.2821    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -2.4760    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.7239    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    1.2758    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.4209    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    1.0632    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -2.0104   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -3.4963    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.6808    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.9573   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -2.5198    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -3.6990   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -2.2811   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -0.8343   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.6773   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.0812   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -3.1774   -3.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -4.4029    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -3.9590    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.6999    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -1.6376    3.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -3.1272    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -2.1372    3.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.0746    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.8916    3.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  7  8  1  0  0  0  0
  6 26  1  1  0  0  0
  7 13  1  0  0  0  0
  4  2  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  6  0  0  0
  6  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10  6  1  0  0  0  0
  7 27  1  1  0  0  0
 13 16  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
  5  4  2  0  0  0  0
 13 15  1  1  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  5 25  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
  2 21  1  6  0  0  0
 12 35  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030804

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13+,14-,15+/m1/s1

> <INCHI_KEY>
IWQURBSTAIRNAE-BARDWOONSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.371

> <EXACT_MASS>
238.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
28.4424551023011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aR,4R,8aS)-1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulene-1,4-diol

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.2235127289999994

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.042838003325777

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.433468843027388

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9055927168657405

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
71.11259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aR,4R,8aS)-7-isopropyl-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    4.4776   -1.4053    2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -0.6287    1.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5720    0.8666    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -1.2040    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -1.8595    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -2.4213   -0.1740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8016   -1.7693    0.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0496   -1.9446   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -2.6120   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -2.2712   -1.6568 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1663   -0.8840   -2.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -3.2395   -2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -2.2447    2.0552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5380   -3.6559    2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   -1.3354    2.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -2.1943    2.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -1.0115    2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119   -1.0560    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -1.2821    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -2.4760    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.7239    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    1.2758    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.4209    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    1.0632    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -2.0104   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -3.4963    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.6808    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.9573   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -2.5198    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -3.6990   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -2.2811   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -0.8343   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.6773   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.0812   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -3.1774   -3.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -4.4029    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -3.9590    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.6999    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -1.6376    3.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -3.1272    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -2.1372    3.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.0746    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.8916    3.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  4 17  1  0
  6  7  1  0
 13 14  1  0
  7  8  1  0
  6 26  1  1
  7 13  1  0
  4  2  1  0
  8  9  1  0
 10 12  1  6
  6  5  1  0
 10 11  1  0
 10  6  1  0
  7 27  1  1
 13 16  1  0
  2  1  1  0
  9 10  1  0
  2  3  1  0
  5  4  2  0
 13 15  1  1
  9 30  1  0
  9 31  1  0
  8 28  1  0
  8 29  1  0
  5 25  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
  2 21  1  6
 12 35  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.478  -1.405   2.225  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.565  -0.629   1.272  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.572   0.867   1.601  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.148  -1.204   1.240  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.735  -1.859   0.134  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.365  -2.421  -0.174  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.802  -1.769   0.595  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.050  -1.945  -0.299  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.558  -2.612  -1.579  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.068  -2.271  -1.657  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.166  -0.884  -2.265  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.599  -3.240  -2.465  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.946  -2.245   2.055  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.538  -3.656   2.203  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.865  -1.335   2.684  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.387  -2.194   2.833  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.301  -1.012   2.488  0.00  0.00           C+0
HETATM   18  H   UNK     0       5.512  -1.056   2.132  0.00  0.00           H+0
HETATM   19  H   UNK     0       4.183  -1.282   3.272  0.00  0.00           H+0
HETATM   20  H   UNK     0       4.466  -2.476   1.993  0.00  0.00           H+0
HETATM   21  H   UNK     0       4.007  -0.724   0.271  0.00  0.00           H+0
HETATM   22  H   UNK     0       4.583   1.276   1.500  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.919   1.421   0.918  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.237   1.063   2.625  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.452  -2.010  -0.675  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.418  -3.496   0.047  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.639  -0.681   0.625  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.467  -0.957  -0.534  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.861  -2.520   0.152  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.696  -3.699  -1.510  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.119  -2.281  -2.459  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.257  -0.834  -3.276  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.236  -0.677  -2.379  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.282  -0.081  -1.673  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.233  -3.177  -3.363  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.967  -4.403   1.644  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.545  -3.959   3.257  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.584  -3.700   1.885  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.013  -1.638   3.596  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.948  -3.127   2.686  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.164  -2.137   3.907  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.736  -0.075   2.418  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.970  -0.892   3.348  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2    4    1    3   21                                             
CONECT    3    2   22   23   24                                             
CONECT    4   17    2    5                                                  
CONECT    5    6    4   25                                                  
CONECT    6    7   26    5   10                                             
CONECT    7    6    8   13   27                                             
CONECT    8    7    9   28   29                                             
CONECT    9    8   10   30   31                                             
CONECT   10   12   11    6    9                                             
CONECT   11   10   32   33   34                                             
CONECT   12   10   35                                                       
CONECT   13   14    7   16   15                                             
CONECT   14   13   36   37   38                                             
CONECT   15   13   39                                                       
CONECT   16   17   13   40   41                                             
CONECT   17   16    4   42   43                                             
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    2                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    5                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    8                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32   11                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

RDKit          3D

43 44  0  0  0  0  0  0  0  0999 V2000
    4.4776   -1.4053    2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -0.6287    1.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5720    0.8666    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -1.2040    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -1.8595    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -2.4213   -0.1740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8016   -1.7693    0.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0496   -1.9446   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -2.6120   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -2.2712   -1.6568 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1663   -0.8840   -2.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -3.2395   -2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -2.2447    2.0552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5380   -3.6559    2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   -1.3354    2.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -2.1943    2.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -1.0115    2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119   -1.0560    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -1.2821    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -2.4760    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.7239    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    1.2758    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.4209    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    1.0632    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -2.0104   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -3.4963    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.6808    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.9573   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -2.5198    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -3.6990   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -2.2811   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -0.8343   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.6773   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.0812   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -3.1774   -3.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -4.4029    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -3.9590    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.6999    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -1.6376    3.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -3.1272    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -2.1372    3.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.0746    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.8916    3.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  4 17  1  0
  6  7  1  0
 13 14  1  0
  7  8  1  0
  6 26  1  1
  7 13  1  0
  4  2  1  0
  8  9  1  0
 10 12  1  6
  6  5  1  0
 10 11  1  0
 10  6  1  0
  7 27  1  1
 13 16  1  0
  2  1  1  0
  9 10  1  0
  2  3  1  0
  5  4  2  0
 13 15  1  1
  9 30  1  0
  9 31  1  0
  8 28  1  0
  8 29  1  0
  5 25  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
  2 21  1  6
 12 35  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
 15 39  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(+)-4-Epi-alismoxide	MeSH

Chemical Formula

C₁₅H₂₆O₂

Average Mass

238.3710 Da

Monoisotopic Mass

238.19328 Da

IUPAC Name

(1S,3aR,4R,8aS)-1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulene-1,4-diol

Traditional Name

(1S,3aR,4R,8aS)-7-isopropyl-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@]1([H])C([H])=C(C([H])([H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13+,14-,15+/m1/s1

InChI Key

IWQURBSTAIRNAE-BARDWOONSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alisma orientalis (SAM) JUZEP	Plant	KNApSAcK
Alisma plantago-aquatica	Plant	KNApSAcK
Alisma plantago-aquatica subsp. Orientale	JEOL database	Peng, G. -P., et al., Phytochemistry 63, 877 (2003)
Cipadessa baccifera	Plant	KNApSAcK
Commiphora opobalsamum	Plant	KNApSAcK
Curcuma phaeocaulis	LOTUS Database	35616633
Curcuma zedoaria	Plant	KNApSAcK
Dysoxylum densiflorum	Plant	KNApSAcK
Guarea kunthiana	LOTUS Database	35616633
Silphium perfoliatum	Plant	KNApSAcK
Viburnum cylindricum	LOTUS Database	35616633
Ziziphus jujuba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Guaianes

Alternative Parents

Substituents

Guaiane sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	2.75	ALOGPS
logP	2.22	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.43	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.11 m³·mol⁻¹	ChemAxon
Polarizability	28.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9163537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10988340

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li HM, Fan M, Xue Y, Peng LY, Wu XD, Liu D, Li RT, Zhao QS: Guaiane-Type Sesquiterpenoids from Alismatis Rhizoma and Their Anti-inflammatory Activity. Chem Pharm Bull (Tokyo). 2017;65(4):403-407. doi: 10.1248/cpb.c16-00798. [PubMed:28381681 ]
Al-Amin M, Eltayeb NM, Khairuddean M, Salhimi SM: Bioactive chemical constituents from Curcuma caesia Roxb. rhizomes and inhibitory effect of curcuzederone on the migration of triple-negative breast cancer cell line MDA-MB-231. Nat Prod Res. 2021 Sep;35(18):3166-3170. doi: 10.1080/14786419.2019.1690489. Epub 2019 Nov 15. [PubMed:31726856 ]
Tai YN, Weng YH, Zhang SP, Xu W, Li XY, Lin QQ, Chu KD, Wu SS: [Determination of seven ingredients of different grades Alismatis Rhizoma by QAMS method]. Zhongguo Zhong Yao Za Zhi. 2019 Jun;44(11):2292-2307. doi: 10.19540/j.cnki.cjcmm.20190321.205. [PubMed:31359656 ]
Aboutabl EA, Selim NM, Azzam SM, Michel CG, Hegazy MF, Ali AM, Hussein AA: Polyhydroxy Sterols Isolated from the Red Sea Soft Coral. Lobophytum crassum and their Cytotoxic Activity. Nat Prod Commun. 2017 Feb;12(2):233-235. [PubMed:30428219 ]
Lee YJ, Lee SM, Cui X, Yoon JJ, Oh HC, Kim YC, Park MC, Kang DG, Lee HS: Quantitative evaluation of Oryeongsan and its action on water regulation in renal inner medullary collecting duct cells. J Ethnopharmacol. 2016 Jun 5;185:310-8. doi: 10.1016/j.jep.2016.03.030. Epub 2016 Mar 12. [PubMed:26979340 ]
Peng, G. -P., et al. (2003). Peng, G. -P., et al., Phytochemistry 63, 877 (2003). Phytochem..

Showing NP-Card for alismoxide (NP0030804)

MOL for NP0030804 (alismoxide)

3D MOL for NP0030804 (alismoxide)

3D SDF for NP0030804 (alismoxide)

3D-SDF for NP0030804 (alismoxide)

PDB for NP0030804 (alismoxide)

3D PDB for NP0030804 (alismoxide)

SMILES for NP0030804 (alismoxide)

INCHI for NP0030804 (alismoxide)

Structure for NP0030804 (alismoxide)

3D Structure for NP0030804 (alismoxide)