NP-MRD: Showing NP-Card for Labd-14-ene-8,13-diol (NP0043915)

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Record Information

Version

1.0

Created at

2021-06-22 17:28:57 UTC

Updated at

2021-06-22 17:28:57 UTC

NP-MRD ID

NP0043915

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Labd-14-ene-8,13-diol

Description

CHEMBL2431870 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Labd-14-ene-8,13-diol is found in Aster spathulifolius, Leucas stelligera, Polemonium viscosum and Jungermannia infusca. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on CHEMBL2431870 (PMID: 24117130) (PMID: 27466641) (PMID: 27253005) (PMID: 26389468).

Structure

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

NP0043915
     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    4.8130    1.2618   -2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    0.0196   -1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -0.2231   -0.6339 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2671    0.9213    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -1.3635   -0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.4837   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -0.7368    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715   -1.0198    0.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6167    0.0135   -0.1452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0378    1.3991   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -0.3619   -1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.6624   -2.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    1.3540   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    0.8776   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978    0.0581   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    2.0779    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    0.0531    0.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4485   -1.3283    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -2.0713    1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -1.5487    1.7829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0839   -0.5485    2.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -2.6375    2.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055    2.1271   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2188   -3.4935    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  1
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 17  9  1  0
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  4 26  1  0
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  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  6
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 21 55  1  0
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 21 57  1  0
 22 58  1  0
M  END


  Mrv1652306222119282D          

 23 24  0  0  1  0            999 V2000
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  8 16  1  0  0  0  0
  2 16  1  0  0  0  0
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  2 21  1  0  0  0  0
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 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@@](C)(O)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16-,18+,19+,20-/m1/s1

> <INCHI_KEY>
XVULBTBTFGYVRC-OMZCVMJRSA-N

> <FORMULA>
C20H36O2

> <MOLECULAR_WEIGHT>
308.506

> <EXACT_MASS>
308.271530399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
37.394764687332255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4aR,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.336858188999999

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.25447004442595

> <JCHEM_PKA_STRONGEST_BASIC>
-0.41309209120422763

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
92.9829

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4aR,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043915
     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    4.8130    1.2618   -2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    0.0196   -1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -0.2231   -0.6339 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2671    0.9213    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -1.3635   -0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.4837   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -0.7368    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715   -1.0198    0.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1363   -1.5487    1.7829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0839   -0.5485    2.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -2.6375    2.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2646    1.4548   -3.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8930   -0.8785    3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -0.4657    3.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    0.4401    2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -3.4935    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  1
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  1
 20  8  1  0
 17  9  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  6
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  1
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.850  -1.037   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.860   0.677   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.874   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.206   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16   21                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14                                                            
CONECT   16    8    2   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    2   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    NP0043915
HETATM    1  C1  UNL     1       4.813   1.262  -2.356  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.539   0.020  -1.966  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.918  -0.223  -0.634  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.267   0.921   0.250  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.548  -1.363  -0.108  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.445  -0.484  -0.774  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.742  -0.737   0.506  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.271  -1.020   0.422  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.617   0.014  -0.145  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.038   1.399  -0.189  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.949  -0.362  -1.575  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.768   0.662  -2.292  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.777   1.354  -1.473  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.005   0.878  -0.073  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.298   0.058  -0.146  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.416   2.078   0.816  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.972   0.053   0.561  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.449  -1.328   0.842  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.545  -2.071   1.804  1.00  0.00           C  
HETATM   20  C19 UNL     1      -0.136  -1.549   1.783  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.084  -0.548   2.895  1.00  0.00           C  
HETATM   22  O2  UNL     1       0.696  -2.638   2.055  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.606   2.127  -1.746  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.265   1.455  -3.323  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.771  -0.807  -2.624  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.335   0.638   1.339  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.675   1.835   0.090  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.330   1.212  -0.009  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.885  -1.931  -0.847  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.338  -1.391  -1.414  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.028   0.417  -1.261  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.239  -1.661   0.939  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.987   0.034   1.274  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.237  -1.950  -0.237  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.062   1.725  -1.230  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.857   1.534   0.446  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.781   2.110   0.249  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.420  -1.363  -1.655  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.018  -0.437  -2.125  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.279   0.100  -3.134  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.104   1.381  -2.864  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.745   1.418  -2.057  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.478   2.443  -1.401  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.831   0.028   0.822  1.00  0.00           H  
HETATM   45  H23 UNL     1      -4.984   0.691  -0.793  1.00  0.00           H  
HETATM   46  H24 UNL     1      -4.202  -0.877  -0.684  1.00  0.00           H  
HETATM   47  H25 UNL     1      -4.511   2.246   0.807  1.00  0.00           H  
HETATM   48  H26 UNL     1      -3.131   1.911   1.863  1.00  0.00           H  
HETATM   49  H27 UNL     1      -2.986   3.028   0.389  1.00  0.00           H  
HETATM   50  H28 UNL     1      -1.785   0.509   1.588  1.00  0.00           H  
HETATM   51  H29 UNL     1      -3.441  -1.331   1.337  1.00  0.00           H  
HETATM   52  H30 UNL     1      -2.573  -1.899  -0.097  1.00  0.00           H  
HETATM   53  H31 UNL     1      -1.544  -3.136   1.499  1.00  0.00           H  
HETATM   54  H32 UNL     1      -1.893  -2.034   2.855  1.00  0.00           H  
HETATM   55  H33 UNL     1       0.893  -0.879   3.612  1.00  0.00           H  
HETATM   56  H34 UNL     1      -0.826  -0.466   3.559  1.00  0.00           H  
HETATM   57  H35 UNL     1       0.417   0.440   2.534  1.00  0.00           H  
HETATM   58  H36 UNL     1       0.219  -3.494   2.091  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4    5    6
CONECT    4   26   27   28
CONECT    5   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   20   34
CONECT    9   10   11   17
CONECT   10   35   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   16   17
CONECT   15   44   45   46
CONECT   16   47   48   49
CONECT   17   18   50
CONECT   18   19   51   52
CONECT   19   20   53   54
CONECT   20   21   22
CONECT   21   55   56   57
CONECT   22   58
END

NP0043915
     RDKit          3D

58 59  0  0  0  0  0  0  0  0999 V2000
    4.8130    1.2618   -2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    0.0196   -1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -0.2231   -0.6339 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2671    0.9213    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -1.3635   -0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.4837   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -0.7368    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715   -1.0198    0.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6167    0.0135   -0.1452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0378    1.3991   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -0.3619   -1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.6624   -2.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    1.3540   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    0.8776   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978    0.0581   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    2.0779    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    0.0531    0.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4485   -1.3283    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -2.0713    1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -1.5487    1.7829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0839   -0.5485    2.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -2.6375    2.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055    2.1271   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646    1.4548   -3.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710   -0.8074   -2.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    0.6380    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    1.8346    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300    1.2117   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852   -1.9315   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -1.3911   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    0.4168   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.6613    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    0.0337    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -1.9503   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    1.7248   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570    1.5343    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    2.1096    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -1.3633   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   -0.4371   -2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    0.0996   -3.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    1.3809   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446    1.4179   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    2.4430   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314    0.0280    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9840    0.6914   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -0.8768   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    2.2462    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    1.9114    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864    3.0282    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    0.5086    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410   -1.3313    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -1.8989   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -3.1355    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -2.0338    2.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -0.8785    3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -0.4657    3.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    0.4401    2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -3.4935    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  1
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  1
 20  8  1  0
 17  9  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  6
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  1
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₃₆O₂

Average Mass

308.5060 Da

Monoisotopic Mass

308.27153 Da

IUPAC Name

(1R,2R,4aR,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol

Traditional Name

(1R,2R,4aR,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-2-ol

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@@](C)(O)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)C

InChI Identifier

InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16-,18+,19+,20-/m1/s1

InChI Key

XVULBTBTFGYVRC-OMZCVMJRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Aster spathulifolius	LOTUS Database	35616633
Leucas stelligera	Linigton's dataset	24117130
Polemonium viscosum	LOTUS Database	35616633
Solenostoma infuscum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Labdane diterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.39	ALOGPS
logP	4.34	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	18.25	ChemAxon
pKa (Strongest Basic)	-0.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.98 m³·mol⁻¹	ChemAxon
Polarizability	37.39 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

10043856

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11869525

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kulkarni RR, Shurpali K, Puranik VG, Sarkar D, Joshi SP: Antimycobacterial labdane diterpenes from Leucas stelligera. J Nat Prod. 2013 Oct 25;76(10):1836-41. doi: 10.1021/np400002p. Epub 2013 Oct 11. [PubMed:24117130 ]
Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Stomach (Gastric) Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389468 ]

Showing NP-Card for Labd-14-ene-8,13-diol (NP0043915)

MOL for NP0043915 (Labd-14-ene-8,13-diol)

3D MOL for NP0043915 (Labd-14-ene-8,13-diol)

3D SDF for NP0043915 (Labd-14-ene-8,13-diol)

3D-SDF for NP0043915 (Labd-14-ene-8,13-diol)

PDB for NP0043915 (Labd-14-ene-8,13-diol)

3D PDB for NP0043915 (Labd-14-ene-8,13-diol)

SMILES for NP0043915 (Labd-14-ene-8,13-diol)

INCHI for NP0043915 (Labd-14-ene-8,13-diol)

Structure for NP0043915 (Labd-14-ene-8,13-diol)

3D Structure for NP0043915 (Labd-14-ene-8,13-diol)