NP-MRD: Showing NP-Card for 10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate (NP0289294)

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Record Information

Version

2.0

Created at

2022-09-09 19:24:40 UTC

Updated at

2022-09-09 19:24:40 UTC

NP-MRD ID

NP0289294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate

Description

10-Methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]Hexadec-2-en-5-yl 2-methylbutanoate belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. 10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate is found in Trixis inula. 10-Methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]Hexadec-2-en-5-yl 2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231519082D          

 25 29  0  0  0  0            999 V2000
   -5.2554    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387    2.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    0.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192    1.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    0.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705    0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    0.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    2.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    2.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958    2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    1.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 12 25  1  0  0  0  0
M  END

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
    5.9609    0.5327    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423    0.4351   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.8378   -0.8141 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3131    0.7218   -2.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423    0.0151    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -0.8603    0.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    0.1554    0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -0.6159    1.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5941    0.2501    2.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462    1.1034    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    0.8528    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602    1.8360    0.7916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6734    1.9103   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    0.5245   -1.2540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1921    0.0372   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.3373    0.2311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1241   -1.3196    0.6495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8511   -2.0716    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315   -1.6660    1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806   -1.2416    0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4098   -0.3822   -0.2715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3783   -1.1866   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    0.3721    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    0.1295    0.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    1.3913    1.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    0.9442    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491   -0.4700    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841    1.2483    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    1.1207   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926   -0.5833   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    1.8973   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -0.3200   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728    1.4607   -2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    0.9562   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186   -1.3665    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492    2.0134    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    2.8255    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    2.2987   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    2.5664   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    0.4572   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    0.8598   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -0.8690   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -1.9863   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -1.7389    2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -3.1554    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -2.5962    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.9068    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -2.0878   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568   -2.1328   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -1.3445   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2427   -0.5150   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 17  8  1  0
 16 11  1  1
 20 16  1  0
 25 12  1  0
 21 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  1
  4 32  1  0
  4 33  1  0
  4 34  1  0
  8 35  1  1
 10 36  1  0
 12 37  1  1
 13 38  1  0
 13 39  1  0
 14 40  1  6
 15 41  1  0
 15 42  1  0
 17 43  1  6
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  6
 22 49  1  0
 22 50  1  0
 22 51  1  0
M  END


  Mrv1533004231519082D          

 25 29  0  0  0  0            999 V2000
   -5.2554    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387    2.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    0.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192    1.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    0.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705    0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    0.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    2.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    2.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958    2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    1.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1OC=C2C3CC4CC22C1CCC2C4(C)C(=O)O3

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-4-10(2)16(21)25-17-12-5-6-15-19(3)11-7-14(24-18(19)22)13(9-23-17)20(12,15)8-11/h9-12,14-15,17H,4-8H2,1-3H3

> <INCHI_KEY>
NQPYPEJSUJSTMT-UHFFFAOYSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.38257933588612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.1173531396666667

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.891429351242481

> <JCHEM_POLAR_SURFACE_AREA>
61.83

> <JCHEM_REFRACTIVITY>
88.72069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -9.810   1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.392   1.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.163   2.225   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.352   3.753   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.745   1.625   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.556   0.096   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.516   2.553   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.098   1.952   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.974   0.396   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.615  -0.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.318   0.427   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.480  -0.091   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.462   0.256   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.555   1.787   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.106   1.419   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.486   2.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.894   2.947   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.756   4.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.259   4.968   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.599   3.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.138   3.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.792   4.423   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.611   2.260   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.959   3.005   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.474   0.535   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17   20                                             
CONECT   17   16    8   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   14   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   12                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Value	Source
10-Methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0,.0,.0,]hexadec-2-en-5-yl 2-methylbutanoic acid	Generator
10-Methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoic acid	Generator

Chemical Formula

C₂₀H₂₆O₅

Average Mass

346.4230 Da

Monoisotopic Mass

346.17802 Da

IUPAC Name

10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate

Traditional Name

10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1OC=C2C3CC4CC22C1CCC2C4(C)C(=O)O3

InChI Identifier

InChI=1S/C20H26O5/c1-4-10(2)16(21)25-17-12-5-6-15-19(3)11-7-14(24-18(19)22)13(9-23-17)20(12,15)8-11/h9-12,14-15,17H,4-8H2,1-3H3

InChI Key

NQPYPEJSUJSTMT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Trixis inula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Not Available

Direct Parent

Lactones

Alternative Parents

Substituents

Caprolactone
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Oxepane
Oxane
Dicarboxylic acid or derivatives
Fatty acyl
Lactone
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	2.93	ALOGPS
logP	3.12	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.72 m³·mol⁻¹	ChemAxon
Polarizability	36.38 Å³	ChemAxon
Number of Rings	5	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73822465

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate (NP0289294)

MOL for NP0289294 (10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate)

3D MOL for NP0289294 (10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate)

3D SDF for NP0289294 (10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate)

3D-SDF for NP0289294 (10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate)

PDB for NP0289294 (10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate)

3D PDB for NP0289294 (10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate)

SMILES for NP0289294 (10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate)

INCHI for NP0289294 (10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate)

Structure for NP0289294 (10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate)

3D Structure for NP0289294 (10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-5-yl 2-methylbutanoate)