NP-MRD: Showing NP-Card for 6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-5-yl acetate (NP0214409)

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Record Information

Version

2.0

Created at

2022-09-05 13:42:12 UTC

Updated at

2022-09-05 13:42:12 UTC

NP-MRD ID

NP0214409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-5-yl acetate

Description

5-(Acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-5-yl acetate is found in Plectranthus barbatus. 5-(Acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121502202D          

 43 46  0  0  0  0            999 V2000
    2.1170    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 43  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv0541 04121502202D          

 43 46  0  0  0  0            999 V2000
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    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  5 29  1  0  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 33 36  1  0  0  0  0
 36 37  1  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
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0214409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(OC(C)=O)C2(C)OC(C)(CC(=O)C2(O)C2(C)C(CCC(C)(C)C12)OC1OC(CO)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O13/c1-9-27(6)12-17(34)30(38)28(7)18(42-25-21(37)20(36)19(35)16(13-31)41-25)10-11-26(4,5)23(28)22(39-14(2)32)24(40-15(3)33)29(30,8)43-27/h9,16,18-25,31,35-38H,1,10-13H2,2-8H3

> <INCHI_KEY>
MJXRITGQSVKANC-UHFFFAOYSA-N

> <FORMULA>
C30H46O13

> <MOLECULAR_WEIGHT>
614.685

> <EXACT_MASS>
614.293841541

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
62.57339090534617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.026405368999999096

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.2896128176421

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.47876888146672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083544094462

> <JCHEM_POLAR_SURFACE_AREA>
198.51

> <JCHEM_REFRACTIVITY>
146.0329

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2H-naphtho[2,1-b]pyran-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       3.952   6.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.412   6.567   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.104   7.438   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.414   6.105   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.874   6.105   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.184   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.724   2.104   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.644  -0.564   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.713  -0.762   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.883   2.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.831   3.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.104  -3.231   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.564  -3.231   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.516  -3.231   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.564  -5.898   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.206  -7.232   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.104  -5.898   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.874  -7.232   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.874  -4.565   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.414  -4.565   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.121   0.307   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   29                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13   19                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   42                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   29                                             
CONECT   22   21                                                            
CONECT   23   21   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26    5   21                                                  
CONECT   30   23   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40                                                            
CONECT   42   14   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
5-(Acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl acetic acid	Generator

Chemical Formula

C₃₀H₄₆O₁₃

Average Mass

614.6850 Da

Monoisotopic Mass

614.29384 Da

IUPAC Name

6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate

Traditional Name

6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2H-naphtho[2,1-b]pyran-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(OC(C)=O)C2(C)OC(C)(CC(=O)C2(O)C2(C)C(CCC(C)(C)C12)OC1OC(CO)C(O)C(O)C1O)C=C

InChI Identifier

InChI=1S/C30H46O13/c1-9-27(6)12-17(34)30(38)28(7)18(42-25-21(37)20(36)19(35)16(13-31)41-25)10-11-26(4,5)23(28)22(39-14(2)32)24(40-15(3)33)29(30,8)43-27/h9,16,18-25,31,35-38H,1,10-13H2,2-8H3

InChI Key

MJXRITGQSVKANC-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
Plectranthus barbatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Naphthopyran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Dicarboxylic acid or derivatives
Monosaccharide
Pyran
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Organooxygen compound
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	0.46	ALOGPS
logP	0.026	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.48	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	198.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.03 m³·mol⁻¹	ChemAxon
Polarizability	62.57 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

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 6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-5-yl acetate (NP0214409)

MOL for NP0214409 (6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-5-yl acetate)

3D MOL for NP0214409 (6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-5-yl acetate)

3D SDF for NP0214409 (6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-5-yl acetate)

3D-SDF for NP0214409 (6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-5-yl acetate)

PDB for NP0214409 (6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-5-yl acetate)

3D PDB for NP0214409 (6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-5-yl acetate)

SMILES for NP0214409 (6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-5-yl acetate)

INCHI for NP0214409 (6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-5-yl acetate)

Structure for NP0214409 (6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-5-yl acetate)

3D Structure for NP0214409 (6-(acetyloxy)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-5-yl acetate)