NP-MRD: Showing NP-Card for steperoxide B (NP0036000)

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Record Information

Version

2.0

Created at

2021-06-20 19:17:26 UTC

Updated at

2021-06-30 00:07:25 UTC

NP-MRD ID

NP0036000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

steperoxide B

Provided By

JEOL Database JEOL Logo

Description

Steperoxide B belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. steperoxide B is found in Talaromyces flavus. steperoxide B was first documented in 2011 (PMID: 21545109). Based on a literature review very few articles have been published on Steperoxide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121173D          

 40 42  0  0  0  0            999 V2000
    1.5528    0.2759    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    1.6237    0.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6958    2.6253    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    2.0307   -0.7356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2296    3.2313   -1.0275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5733    3.1834   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    3.3887   -0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    2.9249    1.2092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9444    4.1963    1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    2.8975    1.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    2.2566    3.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    0.9995    2.9242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7984    1.2020    2.8169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6920    1.5120    1.3388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4459    0.2040    0.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8618   -0.9871    1.6695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5845   -0.4810    3.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9702   -0.7969    2.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.5367    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646    0.3789    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -0.0538    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    3.6639    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    2.4651    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    2.5144    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.2392   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    1.1831   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    4.1674   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    3.2721   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    4.0117    2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    4.7010    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    4.9477    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    0.9719    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    0.3225    3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    2.0117    3.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    0.5463    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -0.2478   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.7021    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   -1.5115    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.9586    3.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497   -0.1538    3.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  6  0  0  0
  5  6  1  0  0  0  0
  4  2  1  0  0  0  0
  2 14  1  0  0  0  0
 14  8  1  0  0  0  0
  8  6  1  0  0  0  0
 15 16  1  0  0  0  0
  6  7  2  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  6  0  0  0
  5  4  1  0  0  0  0
 12 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  1  0  0  0
 14 13  1  0  0  0  0
 17 39  1  1  0  0  0
 12 32  1  6  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
 18 40  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
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
M  END

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.5528    0.2759    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    1.6237    0.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6958    2.6253    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    2.0307   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    3.2313   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    3.1834   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    3.3887   -0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    2.9249    1.2092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9444    4.1963    1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    2.8975    1.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    2.2566    3.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    0.9995    2.9242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7984    1.2020    2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    1.5120    1.3388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4459    0.2040    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618   -0.9871    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -0.4810    3.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9702   -0.7969    2.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.5367    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646    0.3789    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -0.0538    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    3.6639    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    2.4651    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    2.5144    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.2392   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    1.1831   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    4.1674   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    3.2721   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    4.0117    2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    4.7010    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    4.9477    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    0.9719    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    0.3225    3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    2.0117    3.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    0.5463    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -0.2478   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.7021    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   -1.5115    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.9586    3.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497   -0.1538    3.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  6
  5  6  1  0
  4  2  1  0
  2 14  1  0
 14  8  1  0
  8  6  1  0
 15 16  1  0
  6  7  2  0
 16 17  1  0
  2  1  1  6
  5  4  1  0
 12 11  1  0
  8 10  1  0
 10 11  1  0
 17 12  1  0
 17 18  1  0
 12 13  1  0
  2  3  1  0
  8  9  1  1
 14 13  1  0
 17 39  1  1
 12 32  1  6
 13 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
  5 27  1  0
  5 28  1  0
  4 25  1  0
  4 26  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
 18 40  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
M  END


  Mrv1652306202121173D          

 40 42  0  0  0  0            999 V2000
    1.5528    0.2759    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    1.6237    0.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6958    2.6253    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    2.0307   -0.7356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2296    3.2313   -1.0275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5733    3.1834   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    3.3887   -0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    2.9249    1.2092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9444    4.1963    1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    2.8975    1.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    2.2566    3.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    0.9995    2.9242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7984    1.2020    2.8169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6920    1.5120    1.3388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4459    0.2040    0.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8618   -0.9871    1.6695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5845   -0.4810    3.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9702   -0.7969    2.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.5367    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646    0.3789    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -0.0538    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    3.6639    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    2.4651    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    2.5144    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.2392   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    1.1831   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    4.1674   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    3.2721   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    4.0117    2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    4.7010    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    4.9477    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    0.9719    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    0.3225    3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    2.0117    3.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    0.5463    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -0.2478   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.7021    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   -1.5115    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.9586    3.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497   -0.1538    3.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  6  0  0  0
  5  6  1  0  0  0  0
  4  2  1  0  0  0  0
  2 14  1  0  0  0  0
 14  8  1  0  0  0  0
  8  6  1  0  0  0  0
 15 16  1  0  0  0  0
  6  7  2  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  6  0  0  0
  5  4  1  0  0  0  0
 12 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  1  0  0  0
 14 13  1  0  0  0  0
 17 39  1  1  0  0  0
 12 32  1  6  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
 18 40  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
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]1([H])OO[C@@]2(C(=O)C([H])([H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h9-10,15H,4-8H2,1-3H3/t9-,10-,13+,14+/m0/s1

> <INCHI_KEY>
QYJVCFQEMCWLHS-DUBDDPSESA-N

> <FORMULA>
C14H22O4

> <MOLECULAR_WEIGHT>
254.326

> <EXACT_MASS>
254.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.795739252798104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,6S,10S)-10-hydroxy-2,2,6-trimethyl-7,8-dioxatricyclo[7.3.1.0^{1,6}]tridecan-5-one

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
2.1341652496666663

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.321149354928156

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.092000627655182

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1959477128524334

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
64.94930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6S,10S)-10-hydroxy-2,2,6-trimethyl-7,8-dioxatricyclo[7.3.1.0^{1,6}]tridecan-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.5528    0.2759    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    1.6237    0.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6958    2.6253    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    2.0307   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    3.2313   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    3.1834   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    3.3887   -0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    2.9249    1.2092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9444    4.1963    1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    2.8975    1.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    2.2566    3.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    0.9995    2.9242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7984    1.2020    2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    1.5120    1.3388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4459    0.2040    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618   -0.9871    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -0.4810    3.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9702   -0.7969    2.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.5367    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646    0.3789    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -0.0538    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    3.6639    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    2.4651    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    2.5144    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.2392   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    1.1831   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    4.1674   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    3.2721   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    4.0117    2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    4.7010    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    4.9477    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    0.9719    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    0.3225    3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    2.0117    3.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    0.5463    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -0.2478   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.7021    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   -1.5115    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.9586    3.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497   -0.1538    3.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  6
  5  6  1  0
  4  2  1  0
  2 14  1  0
 14  8  1  0
  8  6  1  0
 15 16  1  0
  6  7  2  0
 16 17  1  0
  2  1  1  6
  5  4  1  0
 12 11  1  0
  8 10  1  0
 10 11  1  0
 17 12  1  0
 17 18  1  0
 12 13  1  0
  2  3  1  0
  8  9  1  1
 14 13  1  0
 17 39  1  1
 12 32  1  6
 13 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
  5 27  1  0
  5 28  1  0
  4 25  1  0
  4 26  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
 18 40  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  9 29  1  0
  9 30  1  0
  9 31  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       1.553   0.276   0.852  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.780   1.624   0.762  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.696   2.625   1.505  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.674   2.031  -0.736  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.230   3.231  -1.028  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.573   3.183  -0.307  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.619   3.389  -0.924  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.526   2.925   1.209  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.944   4.196   1.864  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.879   2.898   1.794  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.856   2.257   3.194  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.306   1.000   2.924  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.798   1.202   2.817  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.692   1.512   1.339  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.446   0.204   0.642  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.862  -0.987   1.670  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.584  -0.481   3.001  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.970  -0.797   2.931  0.00  0.00           O+0
HETATM   19  H   UNK     0       1.090  -0.537   0.289  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.565   0.379   0.441  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.660  -0.054   1.891  0.00  0.00           H+0
HETATM   22  H   UNK     0       1.507   3.664   1.244  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.749   2.465   1.240  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.626   2.514   2.591  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.675   2.239  -1.137  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.299   1.183  -1.322  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.274   4.167  -0.771  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.423   3.272  -2.106  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.552   4.012   2.866  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.179   4.701   1.276  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.736   4.948   1.993  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.868   0.972   1.990  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.216   0.323   3.110  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.451   2.012   3.464  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.350   0.546   0.120  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.848  -0.248  -0.151  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.498  -1.702   1.135  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.940  -1.512   1.950  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.166  -0.959   3.892  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.450  -0.154   3.484  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    4   14    1    3                                             
CONECT    3    2   22   23   24                                             
CONECT    4    2    5   25   26                                             
CONECT    5    6    4   27   28                                             
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8   14    6   10    9                                             
CONECT    9    8   29   30   31                                             
CONECT   10    8   11                                                       
CONECT   11   12   10                                                       
CONECT   12   11   17   13   32                                             
CONECT   13   12   14   33   34                                             
CONECT   14   15    2    8   13                                             
CONECT   15   14   16   35   36                                             
CONECT   16   15   17   37   38                                             
CONECT   17   16   12   18   39                                             
CONECT   18   17   40                                                       
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    4                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   13                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

RDKit          3D

40 42  0  0  0  0  0  0  0  0999 V2000
    1.5528    0.2759    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    1.6237    0.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6958    2.6253    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    2.0307   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    3.2313   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    3.1834   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    3.3887   -0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    2.9249    1.2092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9444    4.1963    1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    2.8975    1.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    2.2566    3.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    0.9995    2.9242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7984    1.2020    2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    1.5120    1.3388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4459    0.2040    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618   -0.9871    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -0.4810    3.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9702   -0.7969    2.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.5367    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646    0.3789    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -0.0538    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    3.6639    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    2.4651    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    2.5144    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.2392   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    1.1831   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    4.1674   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    3.2721   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    4.0117    2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    4.7010    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    4.9477    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    0.9719    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    0.3225    3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    2.0117    3.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    0.5463    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -0.2478   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.7021    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   -1.5115    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.9586    3.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497   -0.1538    3.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  6
  5  6  1  0
  4  2  1  0
  2 14  1  0
 14  8  1  0
  8  6  1  0
 15 16  1  0
  6  7  2  0
 16 17  1  0
  2  1  1  6
  5  4  1  0
 12 11  1  0
  8 10  1  0
 10 11  1  0
 17 12  1  0
 17 18  1  0
 12 13  1  0
  2  3  1  0
  8  9  1  1
 14 13  1  0
 17 39  1  1
 12 32  1  6
 13 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
  5 27  1  0
  5 28  1  0
  4 25  1  0
  4 26  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
 18 40  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₂O₄

Average Mass

254.3260 Da

Monoisotopic Mass

254.15181 Da

IUPAC Name

(1R,6S,10S)-10-hydroxy-2,2,6-trimethyl-7,8-dioxatricyclo[7.3.1.0^{1,6}]tridecan-5-one

Traditional Name

(1R,6S,10S)-10-hydroxy-2,2,6-trimethyl-7,8-dioxatricyclo[7.3.1.0^{1,6}]tridecan-5-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]1([H])OO[C@@]2(C(=O)C([H])([H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C14H22O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h9-10,15H,4-8H2,1-3H3/t9-,10-,13+,14+/m0/s1

InChI Key

QYJVCFQEMCWLHS-DUBDDPSESA-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
Talaromyces flavus	JEOL database	Li, H., et al, J. Nat. Prod. 74, 1230 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,2-dioxanes

Direct Parent

1,2-dioxanes

Alternative Parents

Substituents

Ortho-dioxane
Cyclic alcohol
Dialkyl peroxide
Secondary alcohol
Ketone
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cyclohexanones (CHEBI:67710 )

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	1.62	ALOGPS
logP	2.13	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	-3.2	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	0	ChemAxon
Refractivity	64.95 m³·mol⁻¹	ChemAxon
Polarizability	26.8 Å³	ChemAxon
Number of Rings	3	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

35518087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70697989

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li H, Huang H, Shao C, Huang H, Jiang J, Zhu X, Liu Y, Liu L, Lu Y, Li M, Lin Y, She Z: Cytotoxic norsesquiterpene peroxides from the endophytic fungus Talaromyces flavus isolated from the mangrove plant Sonneratia apetala. J Nat Prod. 2011 May 27;74(5):1230-5. doi: 10.1021/np200164k. Epub 2011 May 5. [PubMed:21545109 ]
Li, H., et al. (2011). Li, H., et al, J. Nat. Prod. 74, 1230 (2011). J. Nat. Prod..

Showing NP-Card for steperoxide B (NP0036000)

MOL for NP0036000 (steperoxide B)

3D MOL for NP0036000 (steperoxide B)

3D SDF for NP0036000 (steperoxide B)

3D-SDF for NP0036000 (steperoxide B)

PDB for NP0036000 (steperoxide B)

3D PDB for NP0036000 (steperoxide B)

SMILES for NP0036000 (steperoxide B)

INCHI for NP0036000 (steperoxide B)

Structure for NP0036000 (steperoxide B)

3D Structure for NP0036000 (steperoxide B)