NP-MRD: Showing NP-Card for okundoperoxide (NP0034236)

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Record Information

Version

2.0

Created at

2021-06-20 18:01:24 UTC

Updated at

2021-06-30 00:04:29 UTC

NP-MRD ID

NP0034236

Secondary Accession Numbers

None

Natural Product Identification

Common Name

okundoperoxide

Provided By

JEOL Database JEOL Logo

Description

Okundoperoxide belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. okundoperoxide is found in Scleria striatinux. okundoperoxide was first documented in 2009 (PMID: 19199815). Based on a literature review very few articles have been published on Okundoperoxide (PMID: 22549052).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120013D          

 41 42  0  0  0  0            999 V2000
    0.1220    3.4143    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    2.1536    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    2.1580    1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    3.3283    1.7526 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8507    3.1733    3.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    0.8834    0.0459 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7553   -0.4645    0.4484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1470   -1.6264   -0.0214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3893   -3.0670    0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6821   -3.2773   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -3.3974    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -4.0916   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -5.2721   -0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -3.6669   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -2.4442   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -1.3903    0.4348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9030   -1.3644    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -0.1183   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    0.9069    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    3.3511   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    3.5511    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    4.3172    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    1.2127    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    4.2984    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    3.3332    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    3.1494    3.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    0.9271   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -0.5441   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.5142    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -1.5086   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -2.6345   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -3.0691   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -4.3116   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -4.3774    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -2.6644    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -3.4636    2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -4.4149   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -2.1904   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -0.8763    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.7930    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -2.3638    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0  0  0  0
 16  8  1  0  0  0  0
 12 13  2  0  0  0  0
  6  2  1  0  0  0  0
 14 12  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  2  0  0  0  0
  2  3  2  0  0  0  0
 12  9  1  0  0  0  0
  3  4  1  0  0  0  0
  9  8  1  0  0  0  0
  4  5  1  0  0  0  0
 16 15  1  0  0  0  0
  9 10  1  6  0  0  0
 16 18  1  0  0  0  0
  8 30  1  6  0  0  0
  8  7  1  0  0  0  0
  6 27  1  6  0  0  0
  7  6  1  0  0  0  0
  9 11  1  0  0  0  0
  6 19  1  0  0  0  0
 16 17  1  1  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
    0.1220    3.4143    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    2.1536    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    2.1580    1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    3.3283    1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    3.1733    3.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    0.8834    0.0459 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7553   -0.4645    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -1.6264   -0.0214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3893   -3.0670    0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6821   -3.2773   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -3.3974    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -4.0916   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -5.2721   -0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -3.6669   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -2.4442   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -1.3903    0.4348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9030   -1.3644    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -0.1183   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    0.9069    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    3.3511   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    3.5511    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    4.3172    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    1.2127    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    4.2984    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    3.3332    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    3.1494    3.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    0.9271   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -0.5441   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.5142    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -1.5086   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -2.6345   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -3.0691   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -4.3116   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -4.3774    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -2.6644    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -3.4636    2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -4.4149   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -2.1904   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -0.8763    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.7930    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -2.3638    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 16  8  1  0
 12 13  2  0
  6  2  1  0
 14 12  1  0
  2  1  1  0
 14 15  2  0
  2  3  2  0
 12  9  1  0
  3  4  1  0
  9  8  1  0
  4  5  1  0
 16 15  1  0
  9 10  1  6
 16 18  1  0
  8 30  1  6
  8  7  1  0
  6 27  1  6
  7  6  1  0
  9 11  1  0
  6 19  1  0
 16 17  1  1
 14 37  1  0
 15 38  1  0
  7 28  1  0
  7 29  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
M  END


  Mrv1652306202120013D          

 41 42  0  0  0  0            999 V2000
    0.1220    3.4143    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    2.1536    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    2.1580    1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    3.3283    1.7526 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8507    3.1733    3.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    0.8834    0.0459 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7553   -0.4645    0.4484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1470   -1.6264   -0.0214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3893   -3.0670    0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6821   -3.2773   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -3.3974    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -4.0916   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -5.2721   -0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -3.6669   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -2.4442   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -1.3903    0.4348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9030   -1.3644    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -0.1183   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    0.9069    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    3.3511   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    3.5511    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    4.3172    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    1.2127    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    4.2984    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    3.3332    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    3.1494    3.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    0.9271   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -0.5441   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.5142    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -1.5086   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -2.6345   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -3.0691   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -4.3116   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -4.3774    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -2.6644    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -3.4636    2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -4.4149   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -2.1904   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -0.8763    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.7930    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -2.3638    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0  0  0  0
 16  8  1  0  0  0  0
 12 13  2  0  0  0  0
  6  2  1  0  0  0  0
 14 12  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  2  0  0  0  0
  2  3  2  0  0  0  0
 12  9  1  0  0  0  0
  3  4  1  0  0  0  0
  9  8  1  0  0  0  0
  4  5  1  0  0  0  0
 16 15  1  0  0  0  0
  9 10  1  6  0  0  0
 16 18  1  0  0  0  0
  8 30  1  6  0  0  0
  8  7  1  0  0  0  0
  6 27  1  6  0  0  0
  7  6  1  0  0  0  0
  9 11  1  0  0  0  0
  6 19  1  0  0  0  0
 16 17  1  1  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034236

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-10(6-8-16)11-9-12-14(2,3)13(17)5-7-15(12,4)19-18-11/h5-7,11-12,16H,8-9H2,1-4H3/b10-6+/t11-,12+,15+/m1/s1

> <INCHI_KEY>
NUNJRUBEEMMTJA-JBTZHDNBSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
266.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.05480056662222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4aS,8aS)-3-[(2E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-3,4,4a,5,6,8a-hexahydro-1,2-benzodioxin-6-one

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.493761982333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.618790059070264

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5281412281626663

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
73.7055

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aS,8aS)-3-[(2E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
    0.1220    3.4143    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    2.1536    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    2.1580    1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    3.3283    1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    3.1733    3.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    0.8834    0.0459 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7553   -0.4645    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -1.6264   -0.0214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3893   -3.0670    0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6821   -3.2773   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -3.3974    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -4.0916   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -5.2721   -0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -3.6669   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -2.4442   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -1.3903    0.4348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9030   -1.3644    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -0.1183   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    0.9069    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    3.3511   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    3.5511    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    4.3172    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    1.2127    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    4.2984    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    3.3332    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    3.1494    3.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    0.9271   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -0.5441   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.5142    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -1.5086   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -2.6345   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -3.0691   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -4.3116   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -4.3774    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -2.6644    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -3.4636    2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -4.4149   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -2.1904   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -0.8763    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.7930    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -2.3638    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 16  8  1  0
 12 13  2  0
  6  2  1  0
 14 12  1  0
  2  1  1  0
 14 15  2  0
  2  3  2  0
 12  9  1  0
  3  4  1  0
  9  8  1  0
  4  5  1  0
 16 15  1  0
  9 10  1  6
 16 18  1  0
  8 30  1  6
  8  7  1  0
  6 27  1  6
  7  6  1  0
  9 11  1  0
  6 19  1  0
 16 17  1  1
 14 37  1  0
 15 38  1  0
  7 28  1  0
  7 29  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 17 39  1  0
 17 40  1  0
 17 41  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       0.122   3.414   0.064  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.827   2.154   0.510  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.972   2.158   1.226  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.740   3.328   1.753  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.851   3.173   3.160  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.118   0.883   0.046  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.755  -0.465   0.448  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.147  -1.626  -0.021  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.389  -3.067   0.219  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.682  -3.277  -0.603  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.710  -3.397   1.683  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.644  -4.092  -0.290  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.361  -5.272  -0.491  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.051  -3.667  -0.522  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.486  -2.444  -0.188  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.611  -1.390   0.435  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.903  -1.364   1.943  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.985  -0.118  -0.135  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.214   0.907   0.586  0.00  0.00           O+0
HETATM   20  H   UNK     0      -0.127   3.351  -1.001  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.806   3.551   0.628  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.723   4.317   0.186  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.440   1.213   1.494  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.283   4.298   1.554  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.749   3.333   1.329  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.942   3.149   3.507  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.047   0.927  -1.050  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.751  -0.544  -0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.872  -0.514   1.536  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.167  -1.509  -1.120  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.496  -2.635  -0.253  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.514  -3.069  -1.666  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.040  -4.312  -0.535  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.198  -4.377   1.762  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.390  -2.664   2.128  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.184  -3.464   2.304  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.710  -4.415  -0.949  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.531  -2.190  -0.346  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.867  -0.876   2.136  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.156  -0.793   2.502  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.958  -2.364   2.383  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    6    1    3                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5   24   25                                             
CONECT    5    4   26                                                       
CONECT    6    2   27    7   19                                             
CONECT    7    8    6   28   29                                             
CONECT    8   16    9   30    7                                             
CONECT    9   12    8   10   11                                             
CONECT   10    9   31   32   33                                             
CONECT   11    9   34   35   36                                             
CONECT   12   13   14    9                                                  
CONECT   13   12                                                            
CONECT   14   12   15   37                                                  
CONECT   15   14   16   38                                                  
CONECT   16    8   15   18   17                                             
CONECT   17   16   39   40   41                                             
CONECT   18   19   16                                                       
CONECT   19   18    6                                                       
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    7                                                            
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

RDKit          3D

41 42  0  0  0  0  0  0  0  0999 V2000
    0.1220    3.4143    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    2.1536    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    2.1580    1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    3.3283    1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    3.1733    3.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    0.8834    0.0459 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7553   -0.4645    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -1.6264   -0.0214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3893   -3.0670    0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6821   -3.2773   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -3.3974    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -4.0916   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -5.2721   -0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -3.6669   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -2.4442   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -1.3903    0.4348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9030   -1.3644    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -0.1183   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    0.9069    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    3.3511   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    3.5511    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    4.3172    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    1.2127    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    4.2984    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    3.3332    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    3.1494    3.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    0.9271   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -0.5441   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.5142    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -1.5086   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -2.6345   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -3.0691   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -4.3116   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -4.3774    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -2.6644    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -3.4636    2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -4.4149   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -2.1904   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -0.8763    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.7930    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -2.3638    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 16  8  1  0
 12 13  2  0
  6  2  1  0
 14 12  1  0
  2  1  1  0
 14 15  2  0
  2  3  2  0
 12  9  1  0
  3  4  1  0
  9  8  1  0
  4  5  1  0
 16 15  1  0
  9 10  1  6
 16 18  1  0
  8 30  1  6
  8  7  1  0
  6 27  1  6
  7  6  1  0
  9 11  1  0
  6 19  1  0
 16 17  1  1
 14 37  1  0
 15 38  1  0
  7 28  1  0
  7 29  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
3-((e)-4-Hydroxybut-2-en-2-yl)-5,5,8a-trimethyl-3,4,4a,5-tetrahydrobenzo(c)(1,2)dioxin-6(8ah)-one	MeSH

Chemical Formula

C₁₅H₂₂O₄

Average Mass

266.3370 Da

Monoisotopic Mass

266.15181 Da

IUPAC Name

(3R,4aS,8aS)-3-[(2E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-3,4,4a,5,6,8a-hexahydro-1,2-benzodioxin-6-one

Traditional Name

(3R,4aS,8aS)-3-[(2E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H22O4/c1-10(6-8-16)11-9-12-14(2,3)13(17)5-7-15(12,4)19-18-11/h5-7,11-12,16H,8-9H2,1-4H3/b10-6+/t11-,12+,15+/m1/s1

InChI Key

NUNJRUBEEMMTJA-JBTZHDNBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Scleria striatinux	JEOL database	Efange, S. M. N., et al, J. Nat. Prod. 72, 280 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Ortho-dioxane
Dialkyl peroxide
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.35	ALOGPS
logP	2.49	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	15.62	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.71 m³·mol⁻¹	ChemAxon
Polarizability	29.05 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

24633667

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25227596

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mbah JA, Ngemenya MN, Abawah AL, Babiaka SB, Nubed LN, Nyongbela KD, Lemuh ND, Efange SM: Bioassay-guided discovery of antibacterial agents: in vitro screening of Peperomia vulcanica, Peperomia fernandopoioana and Scleria striatinux. Ann Clin Microbiol Antimicrob. 2012 May 1;11:10. doi: 10.1186/1476-0711-11-10. [PubMed:22549052 ]
Efange SM, Brun R, Wittlin S, Connolly JD, Hoye TR, McAkam T, Makolo FL, Mbah JA, Nelson DP, Nyongbela KD, Wirmum CK: Okundoperoxide, a bicyclic cyclofarnesylsesquiterpene endoperoxide from Scleria striatinux with antiplasmodial activity. J Nat Prod. 2009 Feb 27;72(2):280-3. doi: 10.1021/np800338p. [PubMed:19199815 ]
Efange, S. M. N., et al. (2009). Efange, S. M. N., et al, J. Nat. Prod. 72, 280 (2009). J. Nat. Prod..

Showing NP-Card for okundoperoxide (NP0034236)

MOL for NP0034236 (okundoperoxide)

3D MOL for NP0034236 (okundoperoxide)

3D SDF for NP0034236 (okundoperoxide)

3D-SDF for NP0034236 (okundoperoxide)

PDB for NP0034236 (okundoperoxide)

3D PDB for NP0034236 (okundoperoxide)

SMILES for NP0034236 (okundoperoxide)

INCHI for NP0034236 (okundoperoxide)

Structure for NP0034236 (okundoperoxide)

3D Structure for NP0034236 (okundoperoxide)