NP-MRD: Showing NP-Card for 3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione (NP0169791)

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Record Information

Version

2.0

Created at

2022-09-03 05:48:34 UTC

Updated at

2022-09-03 05:48:34 UTC

NP-MRD ID

NP0169791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione

Description

3-Chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)-1,2,3,4-tetrahydronaphthalene-1,4-dione belongs to the class of organic compounds known as menaquinones. These are vitamin K2 compounds consisting of a naphtho-1,4-quinone ring system, which is substituted at the 2-position by an isoprenyl side-chain, and usually, at the 3-position by a methyl group. Based on a literature review very few articles have been published on 3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)-1,2,3,4-tetrahydronaphthalene-1,4-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207482D          

 31 32  0  0  0  0            999 V2000
   -2.3213    3.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    2.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    2.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -1.9371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -1.3239    0.0000 C   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 15 22  1  0  0  0  0
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 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
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    6.6153   -2.9790   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -1.2094   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7267    0.7092    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1077    2.7351    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9992    4.4248   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901    5.6544   -1.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357    3.6587   -1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    2.4301   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735    1.6335   -1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    1.9717   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    0.7048    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    0.1634    0.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861    0.0139    1.2838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6231   -0.2138    3.0155 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072   -1.3778    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -1.9974    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735   -2.4215   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -2.2911   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3104   -1.7485    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9487    3.9928   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1731    1.8586   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -2.0279    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045   -1.3623   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477   -2.0998    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 62  1  0
M  END


  Mrv1652309032207482D          

 31 32  0  0  0  0            999 V2000
   -2.3213    3.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    2.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    2.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2773   -1.9371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8089    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
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M  END
> <DATABASE_ID>
NP0169791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CCC1(O)C(=O)C2=CC(O)=CC(O)=C2C(=O)C1(Cl)CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H31ClO5/c1-15(2)7-6-8-17(5)10-12-25(31)22(29)19-13-18(27)14-20(28)21(19)23(30)24(25,26)11-9-16(3)4/h7,9-10,13-14,27-28,31H,6,8,11-12H2,1-5H3

> <INCHI_KEY>
DRVVWOVFACYRGZ-UHFFFAOYSA-N

> <FORMULA>
C25H31ClO5

> <MOLECULAR_WEIGHT>
446.97

> <EXACT_MASS>
446.1860018

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.62852269573691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)-1,2,3,4-tetrahydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
6.215338333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.833759525888322

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.19834880910842

> <JCHEM_PKA_STRONGEST_BASIC>
-4.282590533446812

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
126.28079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.333   7.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.816   6.733   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.827   7.913   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.290   5.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.773   5.019   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.246   3.571   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.270   3.304   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.260   4.484   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.797   1.857   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.807   0.677   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.183  -1.037   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       0.518  -3.616   0.000  0.00  0.00          Cl+0
HETATM   27  C   UNK     0      -0.205  -2.364   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.021  -1.058   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.561  -1.111   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.377   0.194   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.284  -2.471   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   25                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   11   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₁ClO₅

Average Mass

446.9700 Da

Monoisotopic Mass

446.18600 Da

IUPAC Name

3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)-1,2,3,4-tetrahydronaphthalene-1,4-dione

Traditional Name

3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCC1(O)C(=O)C2=CC(O)=CC(O)=C2C(=O)C1(Cl)CC=C(C)C

InChI Identifier

InChI=1S/C25H31ClO5/c1-15(2)7-6-8-17(5)10-12-25(31)22(29)19-13-18(27)14-20(28)21(19)23(30)24(25,26)11-9-16(3)4/h7,9-10,13-14,27-28,31H,6,8,11-12H2,1-5H3

InChI Key

DRVVWOVFACYRGZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menaquinones. These are vitamin K2 compounds consisting of a naphtho-1,4-quinone ring system, which is substituted at the 2-position by an isoprenyl side-chain, and usually, at the 3-position by a methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Menaquinones

Alternative Parents

Substituents

Menaquinone
Naphthoquinone
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
Naphthalene
Tetralin
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Acyloin
Benzenoid
Alpha-haloketone
Alpha-chloroketone
Vinylogous acid
Tertiary alcohol
Ketone
Halohydrin
Chlorohydrin
Polyol
Organohalogen compound
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organochloride
Organooxygen compound
Alkyl halide
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	4.49	ALOGPS
logP	6.22	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.2	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	126.28 m³·mol⁻¹	ChemAxon
Polarizability	48.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

78410488

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione (NP0169791)

MOL for NP0169791 (3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione)

3D MOL for NP0169791 (3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione)

3D SDF for NP0169791 (3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione)

3D-SDF for NP0169791 (3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione)

PDB for NP0169791 (3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione)

3D PDB for NP0169791 (3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione)

SMILES for NP0169791 (3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione)

INCHI for NP0169791 (3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione)

Structure for NP0169791 (3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione)

3D Structure for NP0169791 (3-chloro-2-(3,7-dimethylocta-2,6-dien-1-yl)-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione)