NP-MRD: Showing NP-Card for 1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate (NP0257935)

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Record Information

Version

2.0

Created at

2022-09-07 23:12:20 UTC

Updated at

2022-09-07 23:12:20 UTC

NP-MRD ID

NP0257935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate

Description

1,9-Bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-5-yl 2-methylbutanoate 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. 1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate is found in Casearia membranacea. 1,9-Bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-5-yl 2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251504312D          

 43 45  0  0  0  0            999 V2000
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  7 43  1  0  0  0  0
 14 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004251504312D          

 43 45  0  0  0  0            999 V2000
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   -4.5045    3.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    3.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    3.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    4.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    4.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    5.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770    6.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084    6.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887    6.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    7.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    4.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015    5.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    6.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    7.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    7.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387    8.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    8.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    6.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    7.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    5.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    5.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    6.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    7.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    6.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    8.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    8.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    3.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    2.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    3.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    2.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    3.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572    4.1555    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  2  0  0  0  0
  7 43  1  0  0  0  0
 14 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)OC1OC(OC(C)=O)C23C(O)C(OC(C)=O)C(C)C(C)(CCC(=C)C=C)C2CC(OC(=O)C(C)CC)C=C13

> <INCHI_IDENTIFIER>
InChI=1S/C33H48O10/c1-10-13-26(36)42-30-24-16-23(41-29(38)19(5)12-3)17-25-32(9,15-14-18(4)11-2)20(6)27(39-21(7)34)28(37)33(24,25)31(43-30)40-22(8)35/h11,16,19-20,23,25,27-28,30-31,37H,2,4,10,12-15,17H2,1,3,5-9H3

> <INCHI_KEY>
ZWHARZIRGKBMPI-UHFFFAOYSA-N

> <FORMULA>
C33H48O10

> <MOLECULAR_WEIGHT>
604.737

> <EXACT_MASS>
604.324747746

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.67261265325575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
5.146931925000001

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.482450183983783

> <JCHEM_PKA_STRONGEST_BASIC>
-3.462576289525492

> <JCHEM_POLAR_SURFACE_AREA>
134.66000000000003

> <JCHEM_REFRACTIVITY>
156.3741

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0     -12.215   4.457   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.130   5.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.610   5.148   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.408   6.175   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.389   7.362   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -6.856   6.436   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.940   7.761   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.412   9.226   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.188   9.694   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.557  11.447   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.736  12.474   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.192  11.974   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.440  13.985   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.921   9.220   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.948  10.367   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.723  10.626   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.469  11.831   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.834  13.154   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.832  14.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.166  15.541   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.498  15.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.962  12.147   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.619  13.797   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.934  11.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.333  10.839   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.380  11.826   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.273  12.237   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.035  13.713   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.414  13.028   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.937  15.285   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.557  15.970   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.414   9.537   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.386   8.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.865   6.927   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.942   5.564   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.617   5.230   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.463   6.762   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.030   4.593   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.852   3.063   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.505   5.230   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.741   4.311   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.372   6.610   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.400   7.757   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   32   43                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   32                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   24   14   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   34   43                                                       
CONECT   43   42    7   14                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₃H₄₈O₁₀

Average Mass

604.7370 Da

Monoisotopic Mass

604.32475 Da

IUPAC Name

1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate

Traditional Name

1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)OC1OC(OC(C)=O)C23C(O)C(OC(C)=O)C(C)C(C)(CCC(=C)C=C)C2CC(OC(=O)C(C)CC)C=C13

InChI Identifier

InChI=1S/C33H48O10/c1-10-13-26(36)42-30-24-16-23(41-29(38)19(5)12-3)17-25-32(9,15-14-18(4)11-2)20(6)27(39-21(7)34)28(37)33(24,25)31(43-30)40-22(8)35/h11,16,19-20,23,25,27-28,30-31,37H,2,4,10,12-15,17H2,1,3,5-9H3

InChI Key

ZWHARZIRGKBMPI-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 membranacea	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
Tetracarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.69	ALOGPS
logP	5.15	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.48	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	156.37 m³·mol⁻¹	ChemAxon
Polarizability	65.67 Å³	ChemAxon
Number of Rings	3	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate (NP0257935)

MOL for NP0257935 (1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate)

3D MOL for NP0257935 (1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate)

3D SDF for NP0257935 (1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate)

3D-SDF for NP0257935 (1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate)

PDB for NP0257935 (1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate)

3D PDB for NP0257935 (1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate)

SMILES for NP0257935 (1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate)

INCHI for NP0257935 (1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate)

Structure for NP0257935 (1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate)

3D Structure for NP0257935 (1,9-bis(acetyloxy)-3-(butanoyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate)