NP-MRD: Showing NP-Card for 1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate (NP0241918)

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Record Information

Version

2.0

Created at

2022-09-07 02:06:39 UTC

Updated at

2022-09-07 02:06:39 UTC

NP-MRD ID

NP0241918

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate

Description

1,3-Bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. 1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate is found in Casearia arborea. 1,3-Bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514102D          

 41 44  0  0  0  0            999 V2000
   -3.5496    3.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    3.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436    2.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666    1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    1.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0028    0.0049    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
  3  4  2  0  0  0  0
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  5 10  1  0  0  0  0
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 28 29  1  0  0  0  0
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 35 40  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  2  0  0  0  0
 13 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004171514102D          

 41 44  0  0  0  0            999 V2000
   -3.5496    3.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    3.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4068    2.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    3.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    4.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    4.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -0.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -0.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -1.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -1.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -2.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -2.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -3.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.0049    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  2  0  0  0  0
 13 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(=O)OC1CC2C3(CCC(C)C2(C)CC=C(C)C=C)C(OC(C)=O)OC(OC(C)=O)C3=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O9/c1-8-18(2)11-13-31(6)19(3)12-14-32-24(29(38-20(4)33)41-30(32)39-21(5)34)16-23(17-27(31)32)40-28(36)22-9-10-25(35)26(15-22)37-7/h8-11,15-16,19,23,27,29-30,35H,1,12-14,17H2,2-7H3

> <INCHI_KEY>
HSCLLTPGIBCIBD-UHFFFAOYSA-N

> <FORMULA>
C32H40O9

> <MOLECULAR_WEIGHT>
568.663

> <EXACT_MASS>
568.267232868

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
61.29821560988651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.6353763369999985

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.987182016618634

> <JCHEM_PKA_STRONGEST_BASIC>
-4.388920485577064

> <JCHEM_POLAR_SURFACE_AREA>
117.59

> <JCHEM_REFRACTIVITY>
151.57940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[4,4a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -6.626   6.985   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.298   6.206   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.308   4.666   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.980   3.887   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.990   2.347   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.329   1.586   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.658   2.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.647   3.905   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.975   4.684   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.662   1.567   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.673   0.027   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.323   2.328   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.005   1.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.344   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.673   1.531   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.012   2.292   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.030   3.478   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.010   3.465   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.493   4.915   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.491   6.088   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.005   5.810   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.974   7.539   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.972   8.712   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.340   1.513   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.679   2.273   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.329  -0.027   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.412  -0.678   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.662  -0.009   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.799  -1.047   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.308  -0.738   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.330  -1.889   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.839  -1.579   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.845  -3.350   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.163  -2.450   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.633  -2.278   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.595  -3.416   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.060  -4.884   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.565  -5.214   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.022  -6.021   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.323  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.005   0.009   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   41                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17   18   24                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   15   29   40                                             
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   28   41                                                  
CONECT   41   40   13                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
1,3-Bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1H,3H,5H,6H,6ah,7H,8H,9H,10H-naphtho[4,4a-c]furan-5-yl 4-hydroxy-3-methoxybenzoic acid	Generator

Chemical Formula

C₃₂H₄₀O₉

Average Mass

568.6630 Da

Monoisotopic Mass

568.26723 Da

IUPAC Name

1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate

Traditional Name

1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[4,4a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(=O)OC1CC2C3(CCC(C)C2(C)CC=C(C)C=C)C(OC(C)=O)OC(OC(C)=O)C3=C1

InChI Identifier

InChI=1S/C32H40O9/c1-8-18(2)11-13-31(6)19(3)12-14-32-24(29(38-20(4)33)41-30(32)39-21(5)34)16-23(17-27(31)32)40-28(36)22-9-10-25(35)26(15-22)37-7/h8-11,15-16,19,23,27,29-30,35H,1,12-14,17H2,2-7H3

InChI Key

HSCLLTPGIBCIBD-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

Species Name	Source	Reference
Casearia arborea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Naphthofuran
M-methoxybenzoic acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Methoxyphenol
Benzoate ester
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Anisole
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.09	ALOGPS
logP	5.64	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.59 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	151.58 m³·mol⁻¹	ChemAxon
Polarizability	61.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

2587

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate (NP0241918)

MOL for NP0241918 (1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate)

3D MOL for NP0241918 (1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate)

3D SDF for NP0241918 (1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate)

3D-SDF for NP0241918 (1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate)

PDB for NP0241918 (1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate)

3D PDB for NP0241918 (1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate)

SMILES for NP0241918 (1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate)

INCHI for NP0241918 (1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate)

Structure for NP0241918 (1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate)

3D Structure for NP0241918 (1,3-bis(acetyloxy)-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 4-hydroxy-3-methoxybenzoate)