NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(3as,6s,6ar,9ar,9bs)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,6h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (NP0278231)

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Record Information

Version

2.0

Created at

2022-09-09 03:11:14 UTC

Updated at

2022-09-09 03:11:14 UTC

NP-MRD ID

NP0278231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-6-{[(3as,6s,6ar,9ar,9bs)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,6h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

Description

[(2R,3S,4S,5R,6R)-6-{[(3aS,6S,6aR,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. [(2r,3s,4s,5r,6r)-6-{[(3as,6s,6ar,9ar,9bs)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,6h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate is found in Crepidiastrum lanceolatum. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6R)-6-{[(3aS,6S,6aR,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092205112D          

 41 45  0  0  1  0            999 V2000
    5.6412   -1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527   -0.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6659   -0.2370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1803   -0.8820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9967   -1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5101   -1.6863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8409   -0.2370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 39 40  1  1  0  0  0
 41 17  1  6  0  0  0
  6 41  1  0  0  0  0
 12 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092205112D          

 41 45  0  0  1  0            999 V2000
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    4.9527   -0.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9183    3.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    4.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6842    4.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    5.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    5.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    5.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    5.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    6.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    6.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634    7.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    7.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016    6.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    4.1784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3119    4.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460    3.5411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3598    3.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    2.7687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7800    2.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.2370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  2  1  6  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  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 17  1  6  0  0  0
  6 41  1  0  0  0  0
 12 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@@H]2[C@H](OC(=O)C2=C)[C@H]2C(CO[C@@H]3O[C@H](COC(=O)CC4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)=CC(=O)[C@@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O12/c1-13-3-8-18-14(2)27(36)41-26(18)22-16(10-20(31)29(13,22)37)11-39-28-25(35)24(34)23(33)19(40-28)12-38-21(32)9-15-4-6-17(30)7-5-15/h4-7,10,13,18-19,22-26,28,30,33-35,37H,2-3,8-9,11-12H2,1H3/t13-,18-,19+,22+,23+,24-,25+,26-,28+,29-/m0/s1

> <INCHI_KEY>
CVJWQIVIVIAFKM-DZVSTWMOSA-N

> <FORMULA>
C29H34O12

> <MOLECULAR_WEIGHT>
574.579

> <EXACT_MASS>
574.205026535

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.09897129318378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(3aS,6S,6aR,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

> <JCHEM_LOGP>
0.9379329410000006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.39908898226644

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.4909724710793

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649085218110849

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999997

> <JCHEM_REFRACTIVITY>
139.3309

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(3aS,6S,6aR,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3aH,4H,5H,6H,9aH,9bH-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl (4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      10.530  -1.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.245  -1.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.176   0.433   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.380   1.393   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.691   0.843   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.843  -0.442   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.803  -1.646   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.461  -3.148   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.073  -3.816   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.686  -3.148   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.482  -4.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.343  -1.646   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.183  -2.660   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.901  -1.105   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.616  -1.954   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.970   0.433   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.455   0.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.996   2.285   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.018   3.474   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.559   4.916   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.581   6.106   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.122   7.547   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.144   8.737   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.625   8.485   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.647   9.674   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.188  11.116   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.873   9.422   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.851  10.611   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.370  10.359   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.348  11.549   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.807  12.990   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.785  14.180   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.288  13.243   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.310  12.053   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.641   7.800   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.182   9.241   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.619   6.610   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.138   6.862   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.078   5.168   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.056   3.979   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.303  -0.442   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   41                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
CONECT   35   22   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   20   40                                                  
CONECT   40   39                                                            
CONECT   41   17    6   12                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6R)-6-{[(3as,6S,6ar,9ar,9BS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3ah,4H,5H,6H,6ah,7H,9ah,9BH-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetic acid	Generator

Chemical Formula

C₂₉H₃₄O₁₂

Average Mass

574.5790 Da

Monoisotopic Mass

574.20503 Da

IUPAC Name

Traditional Name

[(2R,3S,4S,5R,6R)-6-{[(3aS,6S,6aR,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3aH,4H,5H,6H,9aH,9bH-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl (4-hydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@@H]2[C@H](OC(=O)C2=C)[C@H]2C(CO[C@@H]3O[C@H](COC(=O)CC4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)=CC(=O)[C@@]12O

InChI Identifier

InChI=1S/C29H34O12/c1-13-3-8-18-14(2)27(36)41-26(18)22-16(10-20(31)29(13,22)37)11-39-28-25(35)24(34)23(33)19(40-28)12-38-21(32)9-15-4-6-17(30)7-5-15/h4-7,10,13,18-19,22-26,28,30,33-35,37H,2-3,8-9,11-12H2,1H3/t13-,18-,19+,22+,23+,24-,25+,26-,28+,29-/m0/s1

InChI Key

CVJWQIVIVIAFKM-DZVSTWMOSA-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
Crepidiastrum lanceolatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Guaianolides and derivatives

Alternative Parents

Substituents

Guaianolide-skeleton
Terpene glycoside
Guaiane sesquiterpenoid
Sesquiterpenoid
Glycosyl compound
O-glycosyl compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Benzenoid
Monosaccharide
Oxane
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Lactone
Ketone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	0.94	ChemAxon
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	139.33 m³·mol⁻¹	ChemAxon
Polarizability	58.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

163187549

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(3as,6s,6ar,9ar,9bs)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,6h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (NP0278231)

MOL for NP0278231 ([(2r,3s,4s,5r,6r)-6-{[(3as,6s,6ar,9ar,9bs)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,6h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D MOL for NP0278231 ([(2r,3s,4s,5r,6r)-6-{[(3as,6s,6ar,9ar,9bs)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,6h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D SDF for NP0278231 ([(2r,3s,4s,5r,6r)-6-{[(3as,6s,6ar,9ar,9bs)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,6h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D-SDF for NP0278231 ([(2r,3s,4s,5r,6r)-6-{[(3as,6s,6ar,9ar,9bs)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,6h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

PDB for NP0278231 ([(2r,3s,4s,5r,6r)-6-{[(3as,6s,6ar,9ar,9bs)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,6h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D PDB for NP0278231 ([(2r,3s,4s,5r,6r)-6-{[(3as,6s,6ar,9ar,9bs)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,6h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

SMILES for NP0278231 ([(2r,3s,4s,5r,6r)-6-{[(3as,6s,6ar,9ar,9bs)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,6h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

INCHI for NP0278231 ([(2r,3s,4s,5r,6r)-6-{[(3as,6s,6ar,9ar,9bs)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,6h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

Structure for NP0278231 ([(2r,3s,4s,5r,6r)-6-{[(3as,6s,6ar,9ar,9bs)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,6h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D Structure for NP0278231 ([(2r,3s,4s,5r,6r)-6-{[(3as,6s,6ar,9ar,9bs)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,6h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)