NP-MRD: Showing NP-Card for (4ar,8r,8as,9ar)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4h,4ah,8h,9h-naphtho[2,3-b]furan-8-yl acetate (NP0249345)

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Record Information

Version

2.0

Created at

2022-09-07 11:52:49 UTC

Updated at

2022-09-07 11:52:49 UTC

NP-MRD ID

NP0249345

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4ar,8r,8as,9ar)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4h,4ah,8h,9h-naphtho[2,3-b]furan-8-yl acetate

Description

Acetic acid (4aR)-9aalpha-hydroxy-3,5,8aalpha-trimethyl-2,7-dioxo-2,4,4abeta,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-8alpha-yl ester belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. Based on a literature review very few articles have been published on Acetic acid (4aR)-9aalpha-hydroxy-3,5,8aalpha-trimethyl-2,7-dioxo-2,4,4abeta,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-8alpha-yl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.4654   -2.5159    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -1.6394   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -1.8966   -1.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -0.5786    0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    0.2518   -0.5099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4100    1.6710   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131    1.9524   -0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    2.7057   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    2.4202   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    3.5003   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    1.0107   -0.4906 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7603    0.9418    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -0.5101    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.2089   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -0.6940   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -2.6096   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -3.5721   -0.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -2.7127    0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -1.4170    0.8618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1633   -1.1803    2.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -1.2677    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    0.1773    0.2478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8917    0.6632    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564   -2.1773    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -3.5584    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -2.5873   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -0.0570   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    3.7361   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    3.4547   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    4.4980   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    3.4660    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    0.6125   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    1.4960   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    1.3753    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -1.3937   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -0.4960   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    0.2329   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.9253    2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -1.9598    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -1.5454   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -0.1627    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    1.5082    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    0.9916    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  1
 22  5  1  0
 22 11  1  0
 19 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  6
  8 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  6
 12 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
M  END


  Mrv1652309072213522D          

 23 25  0  0  1  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  1  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
    0.0000   -1.6500    0.0000 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  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
    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6586   -2.0580    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0249345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C(=O)C=C(C)[C@H]2CC3=C(C)C(=O)O[C@]3(O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O6/c1-8-5-13(19)14(22-10(3)18)16(4)7-17(21)12(6-11(8)16)9(2)15(20)23-17/h5,11,14,21H,6-7H2,1-4H3/t11-,14+,16+,17-/m1/s1

> <INCHI_KEY>
LIFBCCDKWRTEGI-RNCIANSQSA-N

> <FORMULA>
C17H20O6

> <MOLECULAR_WEIGHT>
320.341

> <EXACT_MASS>
320.125988364

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.55206732196079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,8R,8aS,9aR)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-2H,4H,4aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-8-yl acetate

> <JCHEM_LOGP>
1.7645127496666684

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.185847620587232

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.244068244191723

> <JCHEM_PKA_STRONGEST_BASIC>
-4.441643734450232

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
80.6843

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,8R,8aS,9aR)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4H,4aH,8H,9H-naphtho[2,3-b]furan-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.133  -0.294   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.609   1.171   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.578  -1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.133  -2.786   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  O   UNK     0       6.829  -3.842   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -3.850   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   22                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   11    5   23                                             
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
Acetate (4ar)-9aalpha-hydroxy-3,5,8aalpha-trimethyl-2,7-dioxo-2,4,4abeta,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-8a-yl ester	Generator
Acetate (4ar)-9aalpha-hydroxy-3,5,8aalpha-trimethyl-2,7-dioxo-2,4,4abeta,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-8alpha-yl ester	Generator
Acetate (4ar)-9aalpha-hydroxy-3,5,8aalpha-trimethyl-2,7-dioxo-2,4,4abeta,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-8α-yl ester	Generator
Acetic acid (4ar)-9aalpha-hydroxy-3,5,8aalpha-trimethyl-2,7-dioxo-2,4,4abeta,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-8a-yl ester	Generator
Acetic acid (4ar)-9aalpha-hydroxy-3,5,8aalpha-trimethyl-2,7-dioxo-2,4,4abeta,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-8α-yl ester	Generator

Chemical Formula

C₁₇H₂₀O₆

Average Mass

320.3410 Da

Monoisotopic Mass

320.12599 Da

IUPAC Name

(4aR,8R,8aS,9aR)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-2H,4H,4aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-8-yl acetate

Traditional Name

(4aR,8R,8aS,9aR)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4H,4aH,8H,9H-naphtho[2,3-b]furan-8-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C(=O)C=C(C)[C@H]2CC3=C(C)C(=O)O[C@]3(O)C[C@]12C

InChI Identifier

InChI=1S/C17H20O6/c1-8-5-13(19)14(22-10(3)18)16(4)7-17(21)12(6-11(8)16)9(2)15(20)23-17/h5,11,14,21H,6-7H2,1-4H3/t11-,14+,16+,17-/m1/s1

InChI Key

LIFBCCDKWRTEGI-RNCIANSQSA-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 eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Eudesmanolides, secoeudesmanolides, and derivatives

Alternative Parents

Substituents

Eudesmanolide
Sesquiterpenoid
Naphthofuran
Cyclohexenone
Alpha-acyloxy ketone
2-furanone
Dicarboxylic acid or derivatives
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Carboxylic acid ester
Cyclic ketone
Hemiacetal
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	1.76	ChemAxon
pKa (Strongest Acidic)	11.24	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	80.68 m³·mol⁻¹	ChemAxon
Polarizability	32.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

14733748

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4ar,8r,8as,9ar)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4h,4ah,8h,9h-naphtho[2,3-b]furan-8-yl acetate (NP0249345)

MOL for NP0249345 ((4ar,8r,8as,9ar)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4h,4ah,8h,9h-naphtho[2,3-b]furan-8-yl acetate)

3D MOL for NP0249345 ((4ar,8r,8as,9ar)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4h,4ah,8h,9h-naphtho[2,3-b]furan-8-yl acetate)

3D SDF for NP0249345 ((4ar,8r,8as,9ar)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4h,4ah,8h,9h-naphtho[2,3-b]furan-8-yl acetate)

3D-SDF for NP0249345 ((4ar,8r,8as,9ar)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4h,4ah,8h,9h-naphtho[2,3-b]furan-8-yl acetate)

PDB for NP0249345 ((4ar,8r,8as,9ar)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4h,4ah,8h,9h-naphtho[2,3-b]furan-8-yl acetate)

3D PDB for NP0249345 ((4ar,8r,8as,9ar)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4h,4ah,8h,9h-naphtho[2,3-b]furan-8-yl acetate)

SMILES for NP0249345 ((4ar,8r,8as,9ar)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4h,4ah,8h,9h-naphtho[2,3-b]furan-8-yl acetate)

INCHI for NP0249345 ((4ar,8r,8as,9ar)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4h,4ah,8h,9h-naphtho[2,3-b]furan-8-yl acetate)

Structure for NP0249345 ((4ar,8r,8as,9ar)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4h,4ah,8h,9h-naphtho[2,3-b]furan-8-yl acetate)

3D Structure for NP0249345 ((4ar,8r,8as,9ar)-9a-hydroxy-3,5,8a-trimethyl-2,7-dioxo-4h,4ah,8h,9h-naphtho[2,3-b]furan-8-yl acetate)