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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:48:18 UTC

Update Date

2022-03-07 02:55:00 UTC

HMDB ID

HMDB0036642

Secondary Accession Numbers

HMDB36642

Metabolite Identification

Common Name

Isointermedeol

Description

Isointermedeol belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on Isointermedeol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036642
     RDKit          3D
Isointermedeol
 42 43  0  0  0  0  0  0  0  0999 V2000
    3.3175    0.1663    1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    0.2058    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    0.1466   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    0.3056   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -0.9368   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -1.0600   -1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -0.8512   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -2.0108    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.8422   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -0.7079   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.6001    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    0.9944    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291    2.5282    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    0.6631    2.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    0.4672   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.3526    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    0.0939    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    0.2088    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    1.1309   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962   -0.6841   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    0.0723   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    1.2218   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -1.8034   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.8683   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -0.2139   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -2.0410   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -1.7062    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -2.5887    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -2.7596    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.1097   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -1.6904   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -0.7582   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   -1.5238    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    0.5847    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    1.3798   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    2.7602   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    2.9101    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    2.9222    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    1.3942    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    1.2048   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    1.1977    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -0.5746    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16  4  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END


  Mrv0541 02241210212D          

 16 17  0  0  0  0            999 V2000
    1.4031   -0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036642

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC2(C)CCCC(C)(O)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3

> <INCHI_KEY>
DPQYOKVMVCQHMY-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.42608257641621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4a-dimethyl-7-(prop-1-en-2-yl)-decahydronaphthalen-1-ol

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.6096816480000014

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4615436652577537

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
68.2845

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4a-dimethyl-7-(prop-1-en-2-yl)-octahydronaphthalen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036642
     RDKit          3D
Isointermedeol
 42 43  0  0  0  0  0  0  0  0999 V2000
    3.3175    0.1663    1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    0.2058    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    0.1466   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    0.3056   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -0.9368   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -1.0600   -1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -0.8512   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -2.0108    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.8422   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -0.7079   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.6001    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    0.9944    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291    2.5282    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    0.6631    2.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    0.4672   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.3526    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    0.0939    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    0.2088    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    1.1309   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962   -0.6841   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    0.0723   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    1.2218   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -1.8034   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.8683   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -0.2139   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -2.0410   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -1.7062    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -2.5887    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -2.7596    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.1097   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -1.6904   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -0.7582   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   -1.5238    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    0.5847    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    1.3798   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    2.7602   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    2.9101    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    2.9222    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    1.3942    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    1.2048   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    1.1977    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -0.5746    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16  4  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.619  -0.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.769   0.823   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.421   1.571   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.076   0.673   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.076  -0.823   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.020  -0.076   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.272  -1.571   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.122  -3.068   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.076  -3.817   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.421  -3.068   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.421  -1.571   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.769  -2.320   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.769  -1.871   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.076   3.817   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.421   3.068   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.769   3.817   0.000  0.00  0.00           C+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    7   11                                                  
CONECT    6    7                                                            
CONECT    7    5    6    8   13                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    1    5   10   12                                             
CONECT   12   11                                                            
CONECT   13    7                                                            
CONECT   14   15                                                            
CONECT   15    3   14   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0036642
HETATM    1  C1  UNL     1       3.318   0.166   1.647  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.157   0.206   0.336  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.376   0.147  -0.516  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.830   0.306  -0.320  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.638  -0.937  -1.149  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.269  -1.060  -1.740  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.824  -0.851  -0.697  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.784  -2.011   0.271  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.166  -0.842  -1.356  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.211  -0.708  -0.266  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.057   0.600   0.408  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.683   0.994   0.777  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.629   2.528   0.710  1.00  0.00           C  
HETATM   14  O1  UNL     1      -1.418   0.663   2.124  1.00  0.00           O  
HETATM   15  C14 UNL     1      -0.582   0.467  -0.048  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.732   0.353   0.734  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.284   0.094   2.112  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.434   0.209   2.281  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.910   1.131  -0.386  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.996  -0.684  -0.169  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.130   0.072  -1.583  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.718   1.222  -0.927  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.930  -1.803  -0.530  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.360  -0.868  -1.998  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.147  -0.214  -2.465  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.190  -2.041  -2.225  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.994  -1.706   1.316  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.163  -2.589   0.212  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.590  -2.760   0.018  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.226   0.110  -1.956  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.359  -1.690  -2.020  1.00  0.00           H  
HETATM   32  H16 UNL     1      -4.242  -0.758  -0.703  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.157  -1.524   0.473  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.679   0.585   1.350  1.00  0.00           H  
HETATM   35  H19 UNL     1      -3.566   1.380  -0.230  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.759   2.760  -0.386  1.00  0.00           H  
HETATM   37  H21 UNL     1      -2.546   2.910   1.198  1.00  0.00           H  
HETATM   38  H22 UNL     1      -0.697   2.922   1.107  1.00  0.00           H  
HETATM   39  H23 UNL     1      -1.686   1.394   2.729  1.00  0.00           H  
HETATM   40  H24 UNL     1      -0.356   1.205  -0.871  1.00  0.00           H  
HETATM   41  H25 UNL     1       0.869   1.198   1.415  1.00  0.00           H  
HETATM   42  H26 UNL     1       0.760  -0.575   1.324  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3    4
CONECT    3   19   20   21
CONECT    4    5   16   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    9   15
CONECT    8   27   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   14   15
CONECT   13   36   37   38
CONECT   14   39
CONECT   15   16   40
CONECT   16   41   42
END

HMDB0036642
     RDKit          3D
Isointermedeol
 42 43  0  0  0  0  0  0  0  0999 V2000
    3.3175    0.1663    1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    0.2058    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    0.1466   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    0.3056   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -0.9368   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -1.0600   -1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -0.8512   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -2.0108    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.8422   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -0.7079   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.6001    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    0.9944    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291    2.5282    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    0.6631    2.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    0.4672   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.3526    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    0.0939    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    0.2088    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    1.1309   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962   -0.6841   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    0.0723   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    1.2218   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -1.8034   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.8683   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -0.2139   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -2.0410   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -1.7062    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -2.5887    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -2.7596    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.1097   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -1.6904   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -0.7582   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   -1.5238    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    0.5847    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    1.3798   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    2.7602   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    2.9101    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    2.9222    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    1.3942    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    1.2048   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    1.1977    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -0.5746    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16  4  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isointermedeol	MeSH

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

1,4a-dimethyl-7-(prop-1-en-2-yl)-decahydronaphthalen-1-ol

Traditional Name

1,4a-dimethyl-7-(prop-1-en-2-yl)-octahydronaphthalen-1-ol

CAS Registry Number

71963-78-5

SMILES

CC(=C)C1CCC2(C)CCCC(C)(O)C2C1

InChI Identifier

InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3

InChI Key

DPQYOKVMVCQHMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	40 - 41 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0088 g/L	ALOGPS
logP	4.04	ALOGPS
logP	3.61	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-0.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	68.28 m³·mol⁻¹	ChemAxon
Polarizability	27.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.196	31661259
DarkChem	[M-H]-	149.133	31661259
DeepCCS	[M+H]+	156.343	30932474
DeepCCS	[M-H]-	153.985	30932474
DeepCCS	[M-2H]-	188.3	30932474
DeepCCS	[M+Na]+	163.285	30932474
AllCCS	[M+H]+	154.1	32859911
AllCCS	[M+H-H2O]+	150.4	32859911
AllCCS	[M+NH4]+	157.6	32859911
AllCCS	[M+Na]+	158.6	32859911
AllCCS	[M-H]-	161.4	32859911
AllCCS	[M+Na-2H]-	162.1	32859911
AllCCS	[M+HCOO]-	162.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isointermedeol	CC(=C)C1CCC2(C)CCCC(C)(O)C2C1	2213.4	Standard polar	33892256
Isointermedeol	CC(=C)C1CCC2(C)CCCC(C)(O)C2C1	1627.5	Standard non polar	33892256
Isointermedeol	CC(=C)C1CCC2(C)CCCC(C)(O)C2C1	1667.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isointermedeol,1TMS,isomer #1	C=C(C)C1CCC2(C)CCCC(C)(O[Si](C)(C)C)C2C1	1731.7	Semi standard non polar	33892256
Isointermedeol,1TBDMS,isomer #1	C=C(C)C1CCC2(C)CCCC(C)(O[Si](C)(C)C(C)(C)C)C2C1	2032.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isointermedeol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-2920000000-2e2e0bc89f53c93388e3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isointermedeol GC-MS (1 TMS) - 70eV, Positive	splash10-004i-4390000000-413cbbd89d537a3a73ce	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isointermedeol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 10V, Positive-QTOF	splash10-0ab9-0290000000-e73858a867ed1de3f2d0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 20V, Positive-QTOF	splash10-0ab9-3960000000-e2bbbe8abc8f44cf1106	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 40V, Positive-QTOF	splash10-00li-8900000000-9a0b965c8db4a519da0a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 10V, Positive-QTOF	splash10-0ab9-0290000000-e73858a867ed1de3f2d0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 20V, Positive-QTOF	splash10-0ab9-3960000000-e2bbbe8abc8f44cf1106	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 40V, Positive-QTOF	splash10-00li-8900000000-9a0b965c8db4a519da0a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 10V, Positive-QTOF	splash10-0ab9-0290000000-e73858a867ed1de3f2d0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 20V, Positive-QTOF	splash10-0ab9-3960000000-e2bbbe8abc8f44cf1106	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 40V, Positive-QTOF	splash10-00li-8900000000-9a0b965c8db4a519da0a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 10V, Negative-QTOF	splash10-00di-0090000000-d003a9e8770b17874da2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 20V, Negative-QTOF	splash10-00di-0090000000-6b32e39bcdbb83e4c4eb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 40V, Negative-QTOF	splash10-0a4r-2940000000-6eea3d7c0cdf8af72f40	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 10V, Negative-QTOF	splash10-00di-0090000000-d003a9e8770b17874da2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 20V, Negative-QTOF	splash10-00di-0090000000-6b32e39bcdbb83e4c4eb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 40V, Negative-QTOF	splash10-0a4r-2940000000-6eea3d7c0cdf8af72f40	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 10V, Negative-QTOF	splash10-00di-0090000000-d003a9e8770b17874da2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 20V, Negative-QTOF	splash10-00di-0090000000-6b32e39bcdbb83e4c4eb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 40V, Negative-QTOF	splash10-0a4r-2940000000-6eea3d7c0cdf8af72f40	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 10V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 20V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 40V, Negative-QTOF	splash10-00di-0190000000-4d44a5ff2cab107f9375	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 10V, Positive-QTOF	splash10-03k9-0950000000-1689ad32a5cb7766ef4e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 20V, Positive-QTOF	splash10-0avi-4920000000-a752f8418e4da3e3a384	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isointermedeol 40V, Positive-QTOF	splash10-014i-9000000000-0179a20820160aaa907f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015563

KNApSAcK ID

C00012816

Chemspider ID

459520

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

527217

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isointermedeol (HMDB0036642)

MOL for HMDB0036642 (Isointermedeol)

3D MOL for HMDB0036642 (Isointermedeol)

3D SDF for HMDB0036642 (Isointermedeol)

3D-SDF for HMDB0036642 (Isointermedeol)

PDB for HMDB0036642 (Isointermedeol)

3D PDB for HMDB0036642 (Isointermedeol)

SMILES for HMDB0036642 (Isointermedeol)

INCHI for HMDB0036642 (Isointermedeol)

Structure for HMDB0036642 (Isointermedeol)

3D Structure for HMDB0036642 (Isointermedeol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra