Np mrd loader

Showing NP-Card for Myrtenol (NP0002790)

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Record Information
Version1.0
Created at2020-11-23 19:40:30 UTC
Updated at2021-08-19 23:59:23 UTC
NP-MRD IDNP0002790
Secondary Accession NumbersNone
Natural Product Identification
Common NameMyrtenol
Provided ByBMRBBMRB logo
DescriptionDarwinol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Myrtenol is found in Chamaecyparis formosensis, Chamaecyparis obtusa, Cyperus rotundus, Rhodiola rosea and Zieria aspalathoides. It was first documented in 2000 (PMID: 11413487). Based on a literature review a small amount of articles have been published on Darwinol (PMID: 16902246) (PMID: 17374880) (PMID: 20044567) (PMID: 17984079).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002790 (Myrtenol)


     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.8338   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662   -0.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    0.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -1.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -1.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593   -0.4765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -1.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -2.2889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880    0.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -1.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343   -0.5291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -2.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    1.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -1.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    0.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    3.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    3.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
  2 10  1  6
 11  4  1  0
  1 12  1  1
  1 13  1  0
  1 14  1  0
  3 15  1  1
  3 16  1  0
  3 17  1  0
  4 18  1  1
  5 19  1  6
  5 20  1  0
  6 21  1  0
  8 22  1  6
  8 23  1  0
  9 24  1  0
 10 25  1  1
 11 26  1  1
 11 27  1  0
M  END
Download

3D MOL for NP0002790 (Myrtenol)

NP0002790
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.3527   -0.9600    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -0.2673   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981   -0.5108   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    1.1930    0.1918 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0883    1.9718   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    1.2255   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    0.0050    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -0.8279    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -2.0164   -0.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -0.5003    0.8313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6867    0.6675    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -2.0619    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.6529    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -0.7597   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428   -1.6063   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -0.3816   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441    0.1044   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.6894    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    2.1439   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    2.9376    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    1.7314   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -1.0694    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771   -0.2911    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508   -1.9556   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -1.4553    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    1.3236    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    0.3234    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10  2  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  1
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  1
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for NP0002790 (Myrtenol)


     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.8338   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662   -0.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    0.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -1.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -1.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593   -0.4765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -1.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -2.2889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880    0.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -1.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343   -0.5291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -2.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    1.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -1.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    0.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    3.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    3.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
  2 10  1  6
 11  4  1  0
  1 12  1  1
  1 13  1  0
  1 14  1  0
  3 15  1  1
  3 16  1  0
  3 17  1  0
  4 18  1  1
  5 19  1  6
  5 20  1  0
  6 21  1  0
  8 22  1  6
  8 23  1  0
  9 24  1  0
 10 25  1  1
 11 26  1  1
 11 27  1  0
M  END
> <DATABASE_ID>
NP0002790

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@H]2C[C@@H]1C(CO)=CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m1/s1

> <INCHI_KEY>
RXBQNMWIQKOSCS-RKDXNWHRSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.119387994411625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methanol

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.520890289666667

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.097551942460488

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8813307803677821

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.497

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0002790 (Myrtenol)

NP0002790
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.3527   -0.9600    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -0.2673   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981   -0.5108   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    1.1930    0.1918 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0883    1.9718   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    1.2255   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    0.0050    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -0.8279    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -2.0164   -0.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -0.5003    0.8313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6867    0.6675    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -2.0619    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.6529    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -0.7597   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428   -1.6063   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -0.3816   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441    0.1044   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.6894    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    2.1439   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    2.9376    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    1.7314   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -1.0694    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771   -0.2911    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508   -1.9556   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -1.4553    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    1.3236    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    0.3234    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10  2  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  1
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  1
 11 26  1  0
 11 27  1  0
M  END
Download

PDB for NP0002790 (Myrtenol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       0.495  -1.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.839  -2.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.839  -4.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.495  -4.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.829  -4.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.829  -2.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.162  -1.815   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.162  -0.275   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.326  -2.983   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.428  -1.162   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.495  -3.355   0.000  0.00  0.00           C+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3    9   10                                             
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    1                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
Download

3D PDB for NP0002790 (Myrtenol)

COMPND    NP0002790
HETATM    1  C1  UNL     1      -2.353  -0.960   0.030  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.059  -0.267  -0.246  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.598  -0.511  -1.648  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.066   1.193   0.192  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.088   1.972  -0.342  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.373   1.226  -0.091  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.300   0.005   0.411  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.515  -0.828   0.547  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.383  -2.016  -0.203  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.025  -0.500   0.831  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.687   0.667   1.583  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.202  -2.062   0.038  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.852  -0.653   0.956  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.033  -0.760  -0.845  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.343  -1.606  -1.718  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.476  -0.382  -2.315  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.244   0.104  -1.973  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.031   1.689   0.145  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.002   2.144  -1.450  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.125   2.938   0.172  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.306   1.731  -0.337  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.700  -1.069   1.616  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.377  -0.291   0.101  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.851  -1.956  -1.061  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.058  -1.455   1.346  1.00  0.00           H  
HETATM   26  H15 UNL     1       0.051   1.324   2.080  1.00  0.00           H  
HETATM   27  H16 UNL     1      -1.532   0.323   2.181  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   10
CONECT    3   15   16   17
CONECT    4    5   11   18
CONECT    5    6   19   20
CONECT    6    7    7   21
CONECT    7    8   10
CONECT    8    9   22   23
CONECT    9   24
CONECT   10   11   25
CONECT   11   26   27
END
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SMILES for NP0002790 (Myrtenol)

CC1(C)[C@H]2C[C@@H]1C(CO)=CC2
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INCHI for NP0002790 (Myrtenol)

InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m1/s1
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View in JSmol
Synonyms
ValueSource
(+)-MyrtenolHMDB
(+)-Pin-2-ene-10-olHMDB
(1S)-(+)-MyrtenolHMDB
(1S)-2-Pinen-10-olHMDB
(1S)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-methanolHMDB
2-Pinen-10-ol, (1S,5R)-(+)- (8ci)HMDB
6,6-Dimethyl-(1S)-bicyclo(3.1.1)hept-2-ene-2-methanolHMDB
6,6-Dimethyl-(1S)-bicyclo[3.1.1]hept-2-ene-2-methanolHMDB
6,6-Dimethyl-(1S,5R)-bicyclo[3.1.1]hept-2-ene-2-methanolHMDB
Chemical FormulaC10H16O
Average Mass152.2334 Da
Monoisotopic Mass152.12012 Da
IUPAC Name[(1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methanol
Traditional Name[(1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methanol
CAS Registry NumberNot Available
SMILES
CC1(C)[C@H]2C[C@@H]1C(CO)=CC2
InChI Identifier
InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m1/s1
InChI KeyRXBQNMWIQKOSCS-RKDXNWHRSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cannabis sativaCannabisDB
      Not Available
Chamaecyparis formosensisLOTUS Database
Chamaecyparis obtusaLOTUS Database
Cyperus rotundusLOTUS Database
Myrtus communisKNApSAcK Database
Rhodiola roseaLOTUS Database
Valeria officinalisKNApSAcK Database
Zieria aspalathoidesLOTUS Database
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Pinane monoterpenoid
  • Bicyclic monoterpenoid
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point106.00 to 107.00 °C. @ 14.00 mm HgThe Good Scents Company Information System
Water Solubility426.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.845 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP2.71ALOGPS
logP1.52ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.1ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.5 m³·mol⁻¹ChemAxon
Polarizability18.12 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035125
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013760
KNApSAcK IDC00011041
Chemspider ID552247
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound636475
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDrw1108501
References
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]