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-[(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 (NP0175981)

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Record Information

Version

1.0

Created at

2022-09-03 13:34:21 UTC

Updated at

2022-09-03 13:34:21 UTC

NP-MRD ID

NP0175981

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-[(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

DYSOXYLUMIC ACID A, also known as dysoxylumate a, 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. It was first documented in 2022 (PMID: 36057144). Based on a literature review a significant number of articles have been published on DYSOXYLUMIC ACID A (PMID: 36055055) (PMID: 36048341) (PMID: 36045559) (PMID: 36032798) (PMID: 36031381) (PMID: 36011183).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032215342D          

 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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 41 43  1  0  0  0  0
 31 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032215342D          

 43 48  0  0  1  0            999 V2000
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    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  0  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  0  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>
NP0175981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(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-PQBBULNUSA-N

> <FORMULA>
C31H40O12

> <MOLECULAR_WEIGHT>
604.649

> <EXACT_MASS>
604.251976728

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.82947201229706

> <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-[(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

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.7478677406666673

> <ALOGPS_LOGS>
-3.47

> <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

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aR,4R,5R,7aR)-4-[(R,R,1bR,2R,3R,4R,5aS,5bR)--(furan-3-yl)-3-dihydroxy-2-[(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                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-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
DYSOXYLUMate a	Generator

Chemical Formula

C₃₁H₄₀O₁₂

Average Mass

604.6490 Da

Monoisotopic Mass

604.25198 Da

IUPAC Name

2-[(3aR,4R,5R,7aR)-4-[(R,R,1bR,2R,3R,4R,5aS,5bR)--(furan-3-yl)-3-dihydroxy-2-[(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

Traditional Name

[(3aR,4R,5R,7aR)-4-[(R,R,1bR,2R,3R,4R,5aS,5bR)--(furan-3-yl)-3-dihydroxy-2-[(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

CAS Registry Number

Not Available

SMILES

CC(C)C(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-PQBBULNUSA-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
logP	1.62	ALOGPS
logP	0.75	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.89	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	185.49 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.38 m³·mol⁻¹	ChemAxon
Polarizability	60.83 Å³	ChemAxon
Number of Rings	6	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

9149272

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10974066

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yao L, Zhao R, He S, Feng Q, Qiao Y, Wang P, Li J: Effects of salvianolic acid A and salvianolic acid B in renal interstitial fibrosis via PDGF-C/PDGFR-alpha signaling pathway. Phytomedicine. 2022 Aug 27;106:154414. doi: 10.1016/j.phymed.2022.154414. [PubMed:36057144 ]
Zhu Y, Gu W, Tian R, Li C, Ji Y, Li T, Wei C, Chen Z: Morphological, physiological, and secondary metabolic responses of Taraxacum officinale to salt stress. Plant Physiol Biochem. 2022 Oct 15;189:71-82. doi: 10.1016/j.plaphy.2022.08.002. Epub 2022 Aug 19. [PubMed:36055055 ]
Sharma N, Soni R, Sharma M, Chatterjee S, Parihar N, Mukarram M, Kale R, Sayyed AA, Behera SK, Khairnar A: Chlorogenic Acid: a Polyphenol from Coffee Rendered Neuroprotection Against Rotenone-Induced Parkinson's Disease by GLP-1 Secretion. Mol Neurobiol. 2022 Nov;59(11):6834-6856. doi: 10.1007/s12035-022-03005-z. Epub 2022 Sep 1. [PubMed:36048341 ]
Qian L, Jiao Z, Zhong M: Effect of Meal Timings and Meal Content on the AUC(0-12h) of Mycophenolic Acid: A Simulation Study. Clin Pharmacol Drug Dev. 2022 Nov;11(11):1331-1340. doi: 10.1002/cpdd.1141. Epub 2022 Aug 31. [PubMed:36045559 ]
Valerio JE, Ochoa S, Alvarez S, Borro M, Alvarez-Pinzon AM: 5-Aminolevulinic Acid-A Biomarker for Worse Prognosis in IDH-Wildtype II Tumors? Evolution of a Fluorescence-Positive Diffuse Astrocytoma: A Case Report. J Neurol Surg Rep. 2022 Aug 25;83(3):e95-e99. doi: 10.1055/a-1858-7628. eCollection 2022 Jul. [PubMed:36032798 ]
Taneda T, Okawara S, Namekawa M, Umeda Y, Oyake M, Fujita N: [Isolated ACTH deficiency clinically presented as stiff-person syndrome, successfully treated by hormonal replacement: a case report]. Rinsho Shinkeigaku. 2022 Sep 28;62(9):736-739. doi: 10.5692/clinicalneurol.cn-001774. Epub 2022 Aug 26. [PubMed:36031381 ]
Nappi RE, Martella S, Albani F, Cassani C, Martini E, Landoni F: Hyaluronic Acid: A Valid Therapeutic Option for Early Management of Genitourinary Syndrome of Menopause in Cancer Survivors? Healthcare (Basel). 2022 Aug 13;10(8):1528. doi: 10.3390/healthcare10081528. [PubMed:36011183 ]
Joshi V, Chhonker YS, Soni D, Cunningham KC, Samuelson DR, Murry DJ: A Selective and Sensitive LC-MS/MS Method for Quantitation of Indole in Mouse Serum and Tissues. Metabolites. 2022 Aug 2;12(8):716. doi: 10.3390/metabo12080716. [PubMed:36005588 ]
Maiz-Fernandez S, Perez-Alvarez L, Silvan U, Vilas-Vilela JL, Lanceros-Mendez S: Dynamic and Self-Healable Chitosan/Hyaluronic Acid-Based In Situ-Forming Hydrogels. Gels. 2022 Jul 29;8(8):477. doi: 10.3390/gels8080477. [PubMed:36005079 ]
Raza QU, Bashir MA, Rehim A, Ejaz R, Raza HMA, Shahzad U, Ahmed F, Geng Y: Biostimulants induce positive changes in the radish morpho-physiology and yield. Front Plant Sci. 2022 Aug 8;13:950393. doi: 10.3389/fpls.2022.950393. eCollection 2022. [PubMed:36003805 ]
Zhang M, Gao J, Deng G, Guo C, Bi Y, Guo D: [Regulation of plant iron homeostasis by abscisic acid: a review]. Sheng Wu Gong Cheng Xue Bao. 2022 Aug 25;38(8):2725-2737. doi: 10.13345/j.cjb.220072. [PubMed:36002406 ]
Gidal B, Detyniecki K: Rescue therapies for seizure clusters: Pharmacology and target of treatments. Epilepsia. 2022 Sep;63 Suppl 1(Suppl 1):S34-S44. doi: 10.1111/epi.17341. [PubMed:35999174 ]
Switzer R, Ward KA, Medrano J: Continuous Fluorescence-Based Endonuclease-Coupled DNA Methylation Assay to Screen for DNA Methyltransferase Inhibitors. J Vis Exp. 2022 Aug 5;(186). doi: 10.3791/62949. [PubMed:35993698 ]
Yang Y, Zhang S, Babygirija R, Shi B, Sun W, Zheng X, Zheng J: Intranasal administration of neuropeptide Y significantly antagonized stress-induced colonic dysmotility via central GABA(A) receptors in male rats. Am J Physiol Regul Integr Comp Physiol. 2022 Oct 1;323(4):R484-R495. doi: 10.1152/ajpregu.00107.2022. Epub 2022 Aug 22. [PubMed:35993561 ]
Zhang Q, Zeng M, Zhang B, Ren Y, Li S, Wang R, Hu Y, Fan R, Wang M, Yu X, Wu Z, Zheng X, Feng W: Salvianolactone acid A isolated from Salvia miltiorrhiza ameliorates lipopolysaccharide-induced acute lung injury in mice by regulating PPAR-gamma. Phytomedicine. 2022 Oct;105:154386. doi: 10.1016/j.phymed.2022.154386. Epub 2022 Aug 10. [PubMed:35985183 ]
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-[(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 (NP0175981)

MOL for NP0175981 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-[(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 NP0175981 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-[(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 NP0175981 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-[(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 NP0175981 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-[(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 NP0175981 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-[(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 NP0175981 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-[(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 NP0175981 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-[(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 NP0175981 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-[(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 NP0175981 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-[(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 NP0175981 ([(3ar,4r,5r,7ar)-4-[(1ar,2r,3s,3ar,4r,5r,6r,7as)-3-(furan-3-yl)-2,5-dihydroxy-4-[(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)