NP-MRD: Showing NP-Card for 20(10-5)-abeo-4,5-seco-5(10),6,8,11,13-abietapentaene-3-one (NP0040845)

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Record Information

Version

2.0

Created at

2021-06-20 22:54:02 UTC

Updated at

2021-06-30 00:14:59 UTC

NP-MRD ID

NP0040845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20(10-5)-abeo-4,5-seco-5(10),6,8,11,13-abietapentaene-3-one

Provided By

JEOL Database JEOL Logo

Description

OC=1C(=CC2=CC=C(C(=C2C1)CCC(C(C)C)=O)C)C(C)C belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. 20(10-5)-abeo-4,5-seco-5(10),6,8,11,13-abietapentaene-3-one is found in Cephalotaxus fortunei. 20(10-5)-abeo-4,5-seco-5(10),6,8,11,13-abietapentaene-3-one was first documented in 2011 (Xu, X.-H., et al.). Based on a literature review very few articles have been published on OC=1C(=CC2=CC=C(C(=C2C1)CCC(C(C)C)=O)C)C(C)C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100543D          

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     RDKit          3D

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  Mrv1652306212100543D          

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 17 18  1  0  0  0  0
  7 11  1  0  0  0  0
 18 20  1  0  0  0  0
 14 15  2  0  0  0  0
 20 21  1  0  0  0  0
 11 13  2  0  0  0  0
 20 22  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  2  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  6 28  1  0  0  0  0
 13 37  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 36  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(=C([H])C([H])=C2C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O2/c1-12(2)17-10-15-7-6-14(5)16(18(15)11-20(17)22)8-9-19(21)13(3)4/h6-7,10-13,22H,8-9H2,1-5H3

> <INCHI_KEY>
GCVMHZMVGDFPMP-UHFFFAOYSA-N

> <FORMULA>
C20H26O2

> <MOLECULAR_WEIGHT>
298.426

> <EXACT_MASS>
298.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.00253254953165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[7-hydroxy-2-methyl-6-(propan-2-yl)naphthalen-1-yl]-4-methylpentan-3-one

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
6.073052393333334

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.252570036940856

> <JCHEM_PKA_STRONGEST_BASIC>
-5.251642702054476

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.38219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(7-hydroxy-6-isopropyl-2-methylnaphthalen-1-yl)-4-methylpentan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -3.3455   -3.2532    2.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -2.4712    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138   -1.7015    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -0.9746   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -1.0037   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -0.2556   -2.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -0.2404   -2.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    0.5871   -4.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    0.1472   -5.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    2.0837   -3.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891   -1.0056   -2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -1.0065   -2.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -1.7673   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -1.7809   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -2.5169    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -3.3204    1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   -2.5273    2.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -1.5116    2.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.8829    1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -0.0366    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.8632    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    0.3121    3.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -4.3268    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955   -3.0114    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -3.0230    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646   -1.6611    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -0.3854   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    0.3343   -2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    0.4415   -4.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -0.9223   -5.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.3295   -5.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    0.6947   -6.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    2.4029   -2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220    2.6719   -4.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    2.3389   -3.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -1.4776   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -2.3572   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -4.2157    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -3.7277    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -2.0240    3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996   -3.2077    3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    0.1210    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    0.7631    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    0.6090    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    1.9143    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    1.3651    4.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.1313    4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -0.2938    4.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  2  3  2  0
  8  9  1  0
 14  5  1  0
  8 10  1  0
 15  2  1  0
 11 12  1  0
  5  6  1  0
  2  1  1  0
  3  4  1  0
 15 16  1  0
  6  7  2  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  7 11  1  0
 18 20  1  0
 14 15  2  0
 20 21  1  0
 11 13  2  0
 20 22  1  0
 13 14  1  0
 18 19  2  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
 13 37  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.345  -3.253   2.196  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.810  -2.471   1.024  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.714  -1.702   0.285  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.291  -0.975  -0.823  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.956  -1.004  -1.236  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.565  -0.256  -2.362  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.241  -0.240  -2.825  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.155   0.587  -4.037  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.601   0.147  -5.294  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.042   2.084  -3.779  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.689  -1.006  -2.126  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.997  -1.006  -2.528  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.314  -1.767  -1.014  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.012  -1.781  -0.522  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.446  -2.517   0.632  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.458  -3.320   1.470  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.104  -2.527   2.649  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.146  -1.512   2.220  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.213  -1.883   1.725  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.816  -0.037   2.439  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.699   0.863   1.577  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.976   0.312   3.915  0.00  0.00           C+0
HETATM   23  H   UNK     0      -3.290  -4.327   1.991  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.396  -3.011   2.395  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.790  -3.023   3.109  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.765  -1.661   0.565  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.025  -0.385  -1.369  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.313   0.334  -2.890  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.221   0.442  -4.249  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.456  -0.922  -5.483  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.678   0.330  -5.212  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.239   0.695  -6.171  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.512   2.403  -2.888  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.322   2.672  -4.628  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.096   2.339  -3.626  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.527  -1.478  -1.863  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.084  -2.357  -0.528  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.960  -4.216   1.855  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.346  -3.728   0.848  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.691  -2.024   3.208  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.600  -3.208   3.352  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.225   0.121   2.134  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.756   0.763   1.845  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.601   0.609   0.517  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.417   1.914   1.698  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.737   1.365   4.096  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.002   0.131   4.256  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.313  -0.294   4.541  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3   15    1                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5   27                                                  
CONECT    5   14    6    4                                                  
CONECT    6    5    7   28                                                  
CONECT    7    8    6   11                                                  
CONECT    8    7    9   10   29                                             
CONECT    9    8   30   31   32                                             
CONECT   10    8   33   34   35                                             
CONECT   11   12    7   13                                                  
CONECT   12   11   36                                                       
CONECT   13   11   14   37                                                  
CONECT   14    5   15   13                                                  
CONECT   15    2   16   14                                                  
CONECT   16   15   17   38   39                                             
CONECT   17   16   18   40   41                                             
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   42                                             
CONECT   21   20   43   44   45                                             
CONECT   22   20   46   47   48                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    6                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

RDKit          3D

48 49  0  0  0  0  0  0  0  0999 V2000
   -3.3455   -3.2532    2.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -2.4712    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138   -1.7015    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -0.9746   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -1.0037   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -0.2556   -2.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -0.2404   -2.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    0.5871   -4.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    0.1472   -5.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    2.0837   -3.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891   -1.0056   -2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -1.0065   -2.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -1.7673   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -1.7809   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -2.5169    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -3.3204    1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   -2.5273    2.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -1.5116    2.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.8829    1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -0.0366    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.8632    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    0.3121    3.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -4.3268    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955   -3.0114    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -3.0230    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646   -1.6611    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -0.3854   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    0.3343   -2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    0.4415   -4.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -0.9223   -5.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.3295   -5.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    0.6947   -6.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    2.4029   -2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220    2.6719   -4.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    2.3389   -3.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -1.4776   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -2.3572   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -4.2157    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -3.7277    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -2.0240    3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996   -3.2077    3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    0.1210    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    0.7631    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    0.6090    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    1.9143    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    1.3651    4.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.1313    4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -0.2938    4.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  2  3  2  0
  8  9  1  0
 14  5  1  0
  8 10  1  0
 15  2  1  0
 11 12  1  0
  5  6  1  0
  2  1  1  0
  3  4  1  0
 15 16  1  0
  6  7  2  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  7 11  1  0
 18 20  1  0
 14 15  2  0
 20 21  1  0
 11 13  2  0
 20 22  1  0
 13 14  1  0
 18 19  2  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
 13 37  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₂

Average Mass

298.4260 Da

Monoisotopic Mass

298.19328 Da

IUPAC Name

1-[7-hydroxy-2-methyl-6-(propan-2-yl)naphthalen-1-yl]-4-methylpentan-3-one

Traditional Name

1-(7-hydroxy-6-isopropyl-2-methylnaphthalen-1-yl)-4-methylpentan-3-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(=C([H])C([H])=C2C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H26O2/c1-12(2)17-10-15-7-6-14(5)16(18(15)11-20(17)22)8-9-19(21)13(3)4/h6-7,10-13,22H,8-9H2,1-5H3

InChI Key

GCVMHZMVGDFPMP-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cephalotaxus fortunei	JEOL database	Xu, X.-H., et al, Phyto. Lett. 4, 52 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

2-naphthol
1-hydroxy-2-unsubstituted benzenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	5.31	ALOGPS
logP	6.07	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	10.25	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.38 m³·mol⁻¹	ChemAxon
Polarizability	35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

141270679

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu, X.-H., et al. (2011). Xu, X.-H., et al, Phyto. Lett. 4, 52 (2011). Phyto. Lett..

Showing NP-Card for 20(10-5)-abeo-4,5-seco-5(10),6,8,11,13-abietapentaene-3-one (NP0040845)

MOL for NP0040845 (20(10-5)-abeo-4,5-seco-5(10),6,8,11,13-abietapentaene-3-one)

3D MOL for NP0040845 (20(10-5)-abeo-4,5-seco-5(10),6,8,11,13-abietapentaene-3-one)

3D SDF for NP0040845 (20(10-5)-abeo-4,5-seco-5(10),6,8,11,13-abietapentaene-3-one)

3D-SDF for NP0040845 (20(10-5)-abeo-4,5-seco-5(10),6,8,11,13-abietapentaene-3-one)

PDB for NP0040845 (20(10-5)-abeo-4,5-seco-5(10),6,8,11,13-abietapentaene-3-one)

3D PDB for NP0040845 (20(10-5)-abeo-4,5-seco-5(10),6,8,11,13-abietapentaene-3-one)

SMILES for NP0040845 (20(10-5)-abeo-4,5-seco-5(10),6,8,11,13-abietapentaene-3-one)

INCHI for NP0040845 (20(10-5)-abeo-4,5-seco-5(10),6,8,11,13-abietapentaene-3-one)

Structure for NP0040845 (20(10-5)-abeo-4,5-seco-5(10),6,8,11,13-abietapentaene-3-one)

3D Structure for NP0040845 (20(10-5)-abeo-4,5-seco-5(10),6,8,11,13-abietapentaene-3-one)