NP-MRD: Showing NP-Card for [(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid (NP0252863)

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Record Information

Version

2.0

Created at

2022-09-07 16:31:59 UTC

Updated at

2022-09-07 16:31:59 UTC

NP-MRD ID

NP0252863

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid

Description

2-[(3AR,4R,5R,7aR)-4-[(R,R,1bR,2R,3R,4R,5aS,5bR)--(furan-3-yl)-3-dihydroxy-2-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl]acetic acid belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Based on a literature review very few articles have been published on 2-[(3aR,4R,5R,7aR)-4-[(R,R,1bR,2R,3R,4R,5aS,5bR)--(furan-3-yl)-3-dihydroxy-2-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218322D          

 43 48  0  0  1  0            999 V2000
    1.2275    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3599    2.5918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7927    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 43  1  0  0  0  0
 31 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072218322D          

 43 48  0  0  1  0            999 V2000
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    0.7550    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    3.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    3.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    3.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3428    4.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    4.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    3.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    3.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    2.9993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3258    0.9806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1454    1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    0.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4893   -0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -1.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6287    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5977   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -0.5430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9626   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -0.2959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2502   -0.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.5291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0681    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    0.7918    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  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  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
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 13 19  1  0  0  0  0
  4 19  1  1  0  0  0
  3 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 42  1  1  0  0  0
  2 43  1  0  0  0  0
 41 43  1  0  0  0  0
 31 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252863

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](O)C(=O)O[C@H]1[C@H](O)[C@@H](C(=C)[C@@]23O[C@@H]2[C@H](O)[C@@H](C2=COC=C2)[C@]13C)[C@]1(C)[C@H]2CC(=O)O[C@@]2(C)CO[C@@H]1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O12/c1-13(2)22(35)27(38)41-25-23(36)20(29(5)16-9-19(34)42-28(16,4)12-40-17(29)10-18(32)33)14(3)31-26(43-31)24(37)21(30(25,31)6)15-7-8-39-11-15/h7-8,11,13,16-17,20-26,35-37H,3,9-10,12H2,1-2,4-6H3,(H,32,33)/t16-,17+,20+,21+,22+,23+,24+,25-,26+,28-,29+,30+,31+/m0/s1

> <INCHI_KEY>
WIKWBXRONJERSI-MISOLIMVSA-N

> <FORMULA>
C31H40O12

> <MOLECULAR_WEIGHT>
604.649

> <EXACT_MASS>
604.251976728

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.82280187389354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3aR,4R,5R,7aR)-4-[(R,R,1bR,2R,3R,4R,5aS,5bR)--(furan-3-yl)-3-dihydroxy-2-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl]acetic acid

> <JCHEM_LOGP>
0.7478677406666673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.440458563640469

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.891310444361837

> <JCHEM_PKA_STRONGEST_BASIC>
-2.840876337914531

> <JCHEM_POLAR_SURFACE_AREA>
185.49

> <JCHEM_REFRACTIVITY>
144.38170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3aR,4R,5R,7aR)-4-[(R,R,1bR,2R,3R,4R,5aS,5bR)--(furan-3-yl)-3-dihydroxy-2-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-1b-methyl-5-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid

> <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       2.291   3.352   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.761   2.891   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.291   3.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.903   4.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.188   3.632   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.405   4.838   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.346   3.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.848   4.077   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.790   2.959   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.409   5.553   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.966   6.314   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.025   7.432   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.522   7.075   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.240   8.589   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.791   7.949   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.013   7.013   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.490   7.452   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.501   5.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.962   5.599   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.208   1.830   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.738   2.007   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.596   0.417   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.513  -0.819   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.043  -0.643   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.961  -1.880   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.656   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.640   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.185   0.946   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.798   2.359   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.103  -0.291   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.066   0.241   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.849  -1.085   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.173  -1.014   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.664  -2.473   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.133  -2.935   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.148  -4.475   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.688  -4.965   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.771  -3.728   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.704  -0.552   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.467  -1.470   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.689   0.988   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.994   2.497   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.148   1.478   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5    6   19                                             
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   19                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13    4                                                  
CONECT   20    3   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   22   32   33   43                                             
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34                                                       
CONECT   39   33   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41   43                                                       
CONECT   43   42    2   41   31                                             
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
2-[(3AR,4R,5R,7ar)-4-[(R,R,1BR,2R,3R,4R,5as,5BR)--(furan-3-yl)-3-dihydroxy-2-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl]acetate	Generator

Chemical Formula

C₃₁H₄₀O₁₂

Average Mass

604.6490 Da

Monoisotopic Mass

604.25198 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](O)C(=O)O[C@H]1[C@H](O)[C@@H](C(=C)[C@@]23O[C@@H]2[C@H](O)[C@@H](C2=COC=C2)[C@]13C)[C@]1(C)[C@H]2CC(=O)O[C@@]2(C)CO[C@@H]1CC(O)=O

InChI Identifier

InChI=1S/C31H40O12/c1-13(2)22(35)27(38)41-25-23(36)20(29(5)16-9-19(34)42-28(16,4)12-40-17(29)10-18(32)33)14(3)31-26(43-31)24(37)21(30(25,31)6)15-7-8-39-11-15/h7-8,11,13,16-17,20-26,35-37H,3,9-10,12H2,1-2,4-6H3,(H,32,33)/t16-,17+,20+,21+,22+,23+,24+,25-,26+,28-,29+,30+,31+/m0/s1

InChI Key

WIKWBXRONJERSI-MISOLIMVSA-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 furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Tricarboxylic acid or derivatives
Fatty acid ester
Gamma butyrolactone
Oxane
Pyran
Fatty acyl
Cyclic alcohol
Furan
Heteroaromatic compound
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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

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

162953153

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid (NP0252863)

MOL for NP0252863 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid)

3D MOL for NP0252863 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid)

3D SDF for NP0252863 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid)

3D-SDF for NP0252863 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid)

PDB for NP0252863 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid)

3D PDB for NP0252863 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid)

SMILES for NP0252863 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid)

INCHI for NP0252863 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid)

Structure for NP0252863 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid)

3D Structure for NP0252863 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid)