NP-MRD: Showing NP-Card for 8,19-dihydroxyserrulat-14-ene (NP0001552)

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Record Information

Version

1.0

Created at

2020-09-17 20:07:51 UTC

Updated at

2021-08-10 02:55:11 UTC

NP-MRD ID

NP0001552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,19-dihydroxyserrulat-14-ene

Description

Based on a literature review very few articles have been published on (5S,8R)-3-(hydroxymethyl)-8-methyl-5-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol.

Structure

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


  Mrv1652309172022072D          

 52 53  0  0  1  0            999 V2000
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M  END

NP0001552
     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309172022072D          

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   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C2=C1[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-13(2)6-5-7-14(3)17-9-8-15(4)20-18(17)10-16(12-21)11-19(20)22/h6,10-11,14-15,17,21-22H,5,7-9,12H2,1-4H3/t14?,15-,17+/m1/s1

> <INCHI_KEY>
IYEASKNQCFYZNW-LBVBGPOBSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48262302852761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,8R)-3-(hydroxymethyl)-8-methyl-5-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
5.319925162

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.218649198634466

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.895654613427839

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7967681167717062

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
94.3864

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,8R)-3-(hydroxymethyl)-8-methyl-5-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001552
     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
    6.3471   -1.2563    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -0.3461    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599    0.5721    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.3676   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743    0.5292   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502   -0.3731   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.4328   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    1.3041   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -0.4878   -0.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8144   -1.4931   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -2.5705   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -2.0915    0.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5305   -2.5705    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -0.6223    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -0.0859    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -0.9543    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989    1.2872    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    2.1398    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718    3.6127    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    4.0897    1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.5460    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498    0.1877   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399   -2.2634    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891   -1.3992   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530   -0.7958    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814    1.6310    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    0.3780    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936    0.4062    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -1.0354   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408    1.0863    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    1.2541   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -1.0670    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -1.0077   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    1.0470    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    0.9800   -2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    2.3224   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    1.2752   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -1.0847    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -1.9439   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -1.0429   -2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -3.1650   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -3.2769   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540   -2.5046   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -3.2121    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -1.7347    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -3.2031    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849   -0.6942    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2764    1.7197    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    4.1218   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    3.8424    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    4.6995    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    2.1845   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22  9  1  0
 22 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  1
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
M  END

HEADER    PROTEIN                                 17-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-20         0                                  
HETATM    1  H   UNK     0       1.334   2.310   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -2.667  -0.000   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       0.000  -4.620   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       3.847   2.530   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       2.935   3.057   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       5.448  -1.297   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       5.448  -0.243   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       4.320  -3.817   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       5.232  -3.236   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.334  -6.930   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       5.280  -6.247   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.425  -4.804   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       2.821  -7.920   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.734  -8.447   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       6.874  -7.671   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0       5.898 -11.344   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.002 -10.780   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.438  -8.676   0.000  0.00  0.00           H+0
HETATM   44  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0       2.475  -9.803   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.347 -11.404   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.135 -11.052   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0      -3.514  -1.793   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.205  -2.990   0.000  0.00  0.00           H+0
HETATM   51  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0      -4.001  -5.390   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   48                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   23                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   11   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20    9   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   27   31                                             
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   25   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   39   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   48    6   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

COMPND    NP0001552
HETATM    1  C1  UNL     1       6.347  -1.256   0.086  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.177  -0.346   0.204  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.060   0.572   1.353  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.256  -0.368  -0.719  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.074   0.529  -0.630  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.850  -0.373  -0.586  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.577   0.433  -0.495  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.511   1.304  -1.724  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.566  -0.488  -0.309  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.814  -1.493  -1.376  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.726  -2.571  -0.823  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.763  -2.092   0.121  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.531  -2.570   1.548  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.938  -0.622   0.180  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.197  -0.086   0.450  1.00  0.00           C  
HETATM   16  O1  UNL     1      -5.248  -0.954   0.653  1.00  0.00           O  
HETATM   17  C16 UNL     1      -4.299   1.287   0.493  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.239   2.140   0.288  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.372   3.613   0.340  1.00  0.00           C  
HETATM   20  O2  UNL     1      -3.152   4.090   1.636  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.014   1.546   0.025  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.850   0.188  -0.032  1.00  0.00           C  
HETATM   23  H1  UNL     1       6.140  -2.263   0.509  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.589  -1.399  -0.991  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.253  -0.796   0.543  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.981   1.631   1.008  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.127   0.378   1.959  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.894   0.406   2.037  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.321  -1.035  -1.575  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.141   1.086   0.323  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.022   1.254  -1.457  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.993  -1.067   0.265  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.818  -1.008  -1.510  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.662   1.047   0.433  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.263   0.980  -2.503  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.838   2.322  -1.431  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.461   1.275  -2.237  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.345  -1.085   0.631  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.102  -1.944  -1.755  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.369  -1.043  -2.231  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.115  -3.165  -1.677  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.053  -3.277  -0.255  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.754  -2.505  -0.228  1.00  0.00           H  
HETATM   44  H22 UNL     1      -1.626  -3.212   1.519  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.455  -1.735   2.262  1.00  0.00           H  
HETATM   46  H24 UNL     1      -3.374  -3.203   1.882  1.00  0.00           H  
HETATM   47  H25 UNL     1      -6.185  -0.694   0.851  1.00  0.00           H  
HETATM   48  H26 UNL     1      -5.276   1.720   0.703  1.00  0.00           H  
HETATM   49  H27 UNL     1      -2.784   4.122  -0.421  1.00  0.00           H  
HETATM   50  H28 UNL     1      -4.450   3.842   0.113  1.00  0.00           H  
HETATM   51  H29 UNL     1      -3.867   4.700   1.937  1.00  0.00           H  
HETATM   52  H30 UNL     1      -1.177   2.184  -0.137  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4    4
CONECT    3   26   27   28
CONECT    4    5   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8    9   34
CONECT    8   35   36   37
CONECT    9   10   22   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   14   43
CONECT   13   44   45   46
CONECT   14   15   15   22
CONECT   15   16   17
CONECT   16   47
CONECT   17   18   18   48
CONECT   18   19   21
CONECT   19   20   49   50
CONECT   20   51
CONECT   21   22   22   52
END

NP0001552
     RDKit          3D

52 53  0  0  0  0  0  0  0  0999 V2000
    6.3471   -1.2563    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -0.3461    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599    0.5721    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.3676   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743    0.5292   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502   -0.3731   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.4328   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    1.3041   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -0.4878   -0.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8144   -1.4931   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -2.5705   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -2.0915    0.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5305   -2.5705    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -0.6223    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -0.0859    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -0.9543    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989    1.2872    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    2.1398    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718    3.6127    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    4.0897    1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.5460    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498    0.1877   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399   -2.2634    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891   -1.3992   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530   -0.7958    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814    1.6310    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    0.3780    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936    0.4062    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -1.0354   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408    1.0863    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    1.2541   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -1.0670    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -1.0077   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    1.0470    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    0.9800   -2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    2.3224   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    1.2752   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -1.0847    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -1.9439   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -1.0429   -2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -3.1650   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -3.2769   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540   -2.5046   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -3.2121    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -1.7347    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -3.2031    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849   -0.6942    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2764    1.7197    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    4.1218   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    3.8424    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    4.6995    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    2.1845   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22  9  1  0
 22 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  1
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₂

Average Mass

302.4580 Da

Monoisotopic Mass

302.22458 Da

IUPAC Name

(5S,8R)-3-(hydroxymethyl)-8-methyl-5-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol

Traditional Name

(5S,8R)-3-(hydroxymethyl)-8-methyl-5-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C2=C1[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C20H30O2/c1-13(2)6-5-7-14(3)17-9-8-15(4)20-18(17)10-16(12-21)11-19(20)22/h6,10-11,14-15,17,21-22H,5,7-9,12H2,1-4H3/t14?,15-,17+/m1/s1

InChI Key

IYEASKNQCFYZNW-LBVBGPOBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600Mz MHz, CDCL3, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600Mz MHz, CDCL3, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600Mz, CDCL3, simulated)	Rgf8b			2020-09-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600Mz, CDCL3, simulated)	Rgf8b			2020-09-17	View Spectrum

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	5.99	ALOGPS
logP	5.32	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	-2.8	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	5	ChemAxon
Refractivity	94.39 m³·mol⁻¹	ChemAxon
Polarizability	36.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 8,19-dihydroxyserrulat-14-ene (NP0001552)

MOL for NP0001552 (8,19-dihydroxyserrulat-14-ene)

3D MOL for NP0001552 (8,19-dihydroxyserrulat-14-ene)

3D SDF for NP0001552 (8,19-dihydroxyserrulat-14-ene)

3D-SDF for NP0001552 (8,19-dihydroxyserrulat-14-ene)

PDB for NP0001552 (8,19-dihydroxyserrulat-14-ene)

3D PDB for NP0001552 (8,19-dihydroxyserrulat-14-ene)

SMILES for NP0001552 (8,19-dihydroxyserrulat-14-ene)

INCHI for NP0001552 (8,19-dihydroxyserrulat-14-ene)

Structure for NP0001552 (8,19-dihydroxyserrulat-14-ene)

3D Structure for NP0001552 (8,19-dihydroxyserrulat-14-ene)