NP-MRD: Showing NP-Card for 2-[(6z,7r)-7-hydroxy-7-methyl-8-oxo-3-[(1e)-prop-1-en-1-yl]isochromen-6-ylidene]-3-oxodecanoic acid (NP0292315)

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Record Information

Version

2.0

Created at

2022-09-09 23:47:11 UTC

Updated at

2022-09-09 23:47:11 UTC

NP-MRD ID

NP0292315

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(6z,7r)-7-hydroxy-7-methyl-8-oxo-3-[(1e)-prop-1-en-1-yl]isochromen-6-ylidene]-3-oxodecanoic acid

Description

2-[(6Z,7R)-7-hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-6-ylidene]-3-oxodecanoic acid belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on 2-[(6Z,7R)-7-hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-6-ylidene]-3-oxodecanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201472D          

 29 30  0  0  1  0            999 V2000
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1401    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704    2.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
  4 29  1  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
   -7.1622    2.7483    3.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5354    1.6417    2.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557    1.7991    1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767    0.7013    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931    0.8560    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -0.2148   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -0.0656   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -1.1185   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -1.0091   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -1.9189   -2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -1.8146   -2.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -2.9046   -3.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.1153   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.9331   -0.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.3930   -1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -0.1030   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.5754    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    0.1059    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    0.4406    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    1.9251    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041    2.1770    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736   -2.3194   -1.8396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3799   -2.2871   -3.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -3.5167   -1.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -2.5180   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -3.6828   -0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -1.4754   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494   -1.5665    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4178   -0.5208    1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571    3.4028    3.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8618    3.3021    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7149    2.2933    4.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0567    0.6939    2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8274    2.7261    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    1.8003    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    0.9199   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -3.7411   -3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407    0.2358   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143    1.5522   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    0.2987   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -1.1741   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    0.2685    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    1.6749    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.5831    2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581   -1.0055    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432   -0.1015    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392    0.1295    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    2.3759    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798    2.4253    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0265    1.7057    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173    1.7926   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213    3.2996    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -1.4897   -3.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -3.2940   -3.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -2.0279   -3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -3.5098   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   -2.5127    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
 13 14  2  0
 13  9  1  0
  9 10  1  0
 10 12  1  0
 10 11  2  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4 29  1  0
 29 28  1  0
 28 27  2  0
 27 25  1  0
 25 26  2  0
 25 22  1  0
 22 23  1  0
 22 24  1  6
  4  3  1  0
  3  2  2  0
  2  1  1  0
 22  8  1  0
 27  6  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 20 48  1  0
 20 49  1  0
 19 46  1  0
 19 47  1  0
 18 44  1  0
 18 45  1  0
 17 42  1  0
 17 43  1  0
 16 40  1  0
 16 41  1  0
 15 38  1  0
 15 39  1  0
 12 37  1  0
  7 36  1  0
  5 35  1  0
 28 57  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
  3 34  1  0
  2 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END


  Mrv1652309102201472D          

 29 30  0  0  1  0            999 V2000
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1401    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704    2.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
  4 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)C(\C(O)=O)=C1/C=C2C=C(OC=C2C(=O)[C@]1(C)O)\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O6/c1-4-6-7-8-9-11-19(24)20(22(26)27)18-13-15-12-16(10-5-2)29-14-17(15)21(25)23(18,3)28/h5,10,12-14,28H,4,6-9,11H2,1-3H3,(H,26,27)/b10-5+,20-18-/t23-/m1/s1

> <INCHI_KEY>
QUDBIBHVVFIUDF-QCDLLDSISA-N

> <FORMULA>
C23H28O6

> <MOLECULAR_WEIGHT>
400.471

> <EXACT_MASS>
400.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.83973801926621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(6Z,7R)-7-hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-6-ylidene]-3-oxodecanoic acid

> <JCHEM_LOGP>
3.638585718999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.568545044707033

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0489231090127635

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8873009740514695

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
113.97149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6Z,7R)-7-hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]isochromen-6-ylidene]-3-oxodecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.861   3.173   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.851   4.887   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    8   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    6   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28    4                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
2-[(6Z,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-6-ylidene]-3-oxodecanoate	Generator

Chemical Formula

C₂₃H₂₈O₆

Average Mass

400.4710 Da

Monoisotopic Mass

400.18859 Da

IUPAC Name

2-[(6Z,7R)-7-hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-6-ylidene]-3-oxodecanoic acid

Traditional Name

2-[(6Z,7R)-7-hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]isochromen-6-ylidene]-3-oxodecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)C(\C(O)=O)=C1/C=C2C=C(OC=C2C(=O)[C@]1(C)O)\C=C\C

InChI Identifier

InChI=1S/C23H28O6/c1-4-6-7-8-9-11-19(24)20(22(26)27)18-13-15-12-16(10-5-2)29-14-17(15)21(25)23(18,3)28/h5,10,12-14,28H,4,6-9,11H2,1-3H3,(H,26,27)/b10-5+,20-18-/t23-/m1/s1

InChI Key

QUDBIBHVVFIUDF-QCDLLDSISA-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

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Medium-chain keto acid
Cyclohexenone
Beta-keto acid
Heterocyclic fatty acid
Hydroxy fatty acid
Acyloin
Beta-hydroxy ketone
Fatty acyl
Pyran
Keto acid
Acryloyl-group
Vinylogous ester
Tertiary alcohol
Enone
Ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
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	3.64	ChemAxon
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	113.97 m³·mol⁻¹	ChemAxon
Polarizability	43.84 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

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

101459692

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(6z,7r)-7-hydroxy-7-methyl-8-oxo-3-[(1e)-prop-1-en-1-yl]isochromen-6-ylidene]-3-oxodecanoic acid (NP0292315)

MOL for NP0292315 (2-[(6z,7r)-7-hydroxy-7-methyl-8-oxo-3-[(1e)-prop-1-en-1-yl]isochromen-6-ylidene]-3-oxodecanoic acid)

3D MOL for NP0292315 (2-[(6z,7r)-7-hydroxy-7-methyl-8-oxo-3-[(1e)-prop-1-en-1-yl]isochromen-6-ylidene]-3-oxodecanoic acid)

3D SDF for NP0292315 (2-[(6z,7r)-7-hydroxy-7-methyl-8-oxo-3-[(1e)-prop-1-en-1-yl]isochromen-6-ylidene]-3-oxodecanoic acid)

3D-SDF for NP0292315 (2-[(6z,7r)-7-hydroxy-7-methyl-8-oxo-3-[(1e)-prop-1-en-1-yl]isochromen-6-ylidene]-3-oxodecanoic acid)

PDB for NP0292315 (2-[(6z,7r)-7-hydroxy-7-methyl-8-oxo-3-[(1e)-prop-1-en-1-yl]isochromen-6-ylidene]-3-oxodecanoic acid)

3D PDB for NP0292315 (2-[(6z,7r)-7-hydroxy-7-methyl-8-oxo-3-[(1e)-prop-1-en-1-yl]isochromen-6-ylidene]-3-oxodecanoic acid)

SMILES for NP0292315 (2-[(6z,7r)-7-hydroxy-7-methyl-8-oxo-3-[(1e)-prop-1-en-1-yl]isochromen-6-ylidene]-3-oxodecanoic acid)

INCHI for NP0292315 (2-[(6z,7r)-7-hydroxy-7-methyl-8-oxo-3-[(1e)-prop-1-en-1-yl]isochromen-6-ylidene]-3-oxodecanoic acid)

Structure for NP0292315 (2-[(6z,7r)-7-hydroxy-7-methyl-8-oxo-3-[(1e)-prop-1-en-1-yl]isochromen-6-ylidene]-3-oxodecanoic acid)

3D Structure for NP0292315 (2-[(6z,7r)-7-hydroxy-7-methyl-8-oxo-3-[(1e)-prop-1-en-1-yl]isochromen-6-ylidene]-3-oxodecanoic acid)