NP-MRD: Showing NP-Card for 7-Acetoxy-6-hydroxylimonin (NP0335482)

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Record Information

Version

2.0

Created at

2024-09-11 01:48:34 UTC

Updated at

2024-09-11 01:48:35 UTC

NP-MRD ID

NP0335482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-Acetoxy-6-hydroxylimonin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304202D          

 38 44  0  0  0  0            999 V2000
    3.7330   -5.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6253   -3.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4969   -3.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -3.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -5.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313   -1.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284   -3.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603   -3.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163   -3.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -3.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   -2.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800   -2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -5.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    0.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -4.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -3.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    0.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029   -1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -4.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -2.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141   -2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -3.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 13  1  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 19  1  0  0  0  0
 25  4  1  0  0  0  0
 25  8  1  0  0  0  0
 25 20  1  0  0  0  0
 26  5  1  0  0  0  0
 26 15  1  0  0  0  0
 26 21  1  0  0  0  0
 27 12  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
 27 19  1  0  0  0  0
 28 22  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 13  2  0  0  0  0
 30 17  2  0  0  0  0
 31 18  1  0  0  0  0
 32 23  2  0  0  0  0
 33  9  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 34 17  1  0  0  0  0
 35 13  1  0  0  0  0
 35 21  1  0  0  0  0
 36 20  1  0  0  0  0
 36 23  1  0  0  0  0
 37 16  1  0  0  0  0
 37 24  1  0  0  0  0
 38 22  1  0  0  0  0
 38 28  1  0  0  0  0
M  END


  Mrv2104 05262304202D          

 38 44  0  0  0  0            999 V2000
    3.7330   -5.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6253   -3.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4969   -3.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -3.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -5.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313   -1.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284   -3.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603   -3.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163   -3.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -3.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   -2.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800   -2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -5.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    0.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -4.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -3.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    0.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029   -1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -4.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -2.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141   -2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -3.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 13  1  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 19  1  0  0  0  0
 25  4  1  0  0  0  0
 25  8  1  0  0  0  0
 25 20  1  0  0  0  0
 26  5  1  0  0  0  0
 26 15  1  0  0  0  0
 26 21  1  0  0  0  0
 27 12  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
 27 19  1  0  0  0  0
 28 22  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 13  2  0  0  0  0
 30 17  2  0  0  0  0
 31 18  1  0  0  0  0
 32 23  2  0  0  0  0
 33  9  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 34 17  1  0  0  0  0
 35 13  1  0  0  0  0
 35 21  1  0  0  0  0
 36 20  1  0  0  0  0
 36 23  1  0  0  0  0
 37 16  1  0  0  0  0
 37 24  1  0  0  0  0
 38 22  1  0  0  0  0
 38 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)C2C(C)(C)OC3CC(=O)OCC23C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1/C28H34O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,18-22,31H,6,8,10,12H2,1-5H3

> <INCHI_KEY>
LFAMVZIOUNWBKU-UHFFFAOYNA-N

> <FORMULA>
C28H34O10

> <MOLECULAR_WEIGHT>
530.57

> <EXACT_MASS>
530.215197295

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.00835735011561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7}.0^{2,10}.0^{14,16}.0^{14,20}]docosan-12-yl acetate

> <JCHEM_LOGP>
1.3014419656666651

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.791900194254117

> <JCHEM_PKA_STRONGEST_BASIC>
-2.852475776744684

> <JCHEM_POLAR_SURFACE_AREA>
134.03

> <JCHEM_REFRACTIVITY>
125.95569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7}.0^{2,10}.0^{14,16}.0^{14,20}]docosan-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       6.968 -10.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.367  -7.428   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.994  -6.163   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.345  -2.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.796  -6.936   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.377  -2.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.350  -1.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.861  -2.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.300   0.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.421  -2.023   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.693  -0.686   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.948  -3.699   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.961  -9.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.829  -1.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.900  -4.222   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.632  -3.548   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.995  -1.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.946  -7.119   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.939  -5.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.352  -3.409   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.430  -6.848   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.399  -6.306   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.883  -6.035   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.478  -5.892   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.868  -3.680   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.907  -5.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.416  -4.493   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.391  -5.128   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.477  -9.745   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.784   0.083   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.470  -8.567   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.890  -7.212   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.748   0.530   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.779  -2.387   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.438  -8.025   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.359  -4.586   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.906  -4.412   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.915  -6.577   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    8   15                                                       
CONECT    7    9   14                                                       
CONECT    8    6   25                                                       
CONECT    9    7   33                                                       
CONECT   10   16   17                                                       
CONECT   11   14   33                                                       
CONECT   12   27   34                                                       
CONECT   13    1   29   35                                                  
CONECT   14    7   11   20                                                  
CONECT   15    6   26   27                                                  
CONECT   16   10   27   37                                                  
CONECT   17   10   30   34                                                  
CONECT   18   19   21   31                                                  
CONECT   19   18   24   27                                                  
CONECT   20   14   25   36                                                  
CONECT   21   18   26   35                                                  
CONECT   22   23   28   38                                                  
CONECT   23   22   32   36                                                  
CONECT   24    2    3   19   37                                             
CONECT   25    4    8   20   28                                             
CONECT   26    5   15   21   28                                             
CONECT   27   12   15   16   19                                             
CONECT   28   22   25   26   38                                             
CONECT   29   13                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   23                                                            
CONECT   33    9   11                                                       
CONECT   34   12   17                                                       
CONECT   35   13   21                                                       
CONECT   36   20   23                                                       
CONECT   37   16   24                                                       
CONECT   38   22   28                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₁₀

Average Mass

530.5700 Da

Monoisotopic Mass

530.21520 Da

IUPAC Name

19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7}.0^{2,10}.0^{14,16}.0^{14,20}]docosan-12-yl acetate

Traditional Name

19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7}.0^{2,10}.0^{14,16}.0^{14,20}]docosan-12-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C2C(C)(C)OC3CC(=O)OCC23C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1

InChI Identifier

InChI=1/C28H34O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,18-22,31H,6,8,10,12H2,1-5H3

InChI Key

LFAMVZIOUNWBKU-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	1.3	ChemAxon
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.03 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	125.96 m³·mol⁻¹	ChemAxon
Polarizability	53.01 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 7-Acetoxy-6-hydroxylimonin (NP0335482)

MOL for NP0335482 (7-Acetoxy-6-hydroxylimonin)

3D MOL for NP0335482 (7-Acetoxy-6-hydroxylimonin)

3D SDF for NP0335482 (7-Acetoxy-6-hydroxylimonin)

3D-SDF for NP0335482 (7-Acetoxy-6-hydroxylimonin)

PDB for NP0335482 (7-Acetoxy-6-hydroxylimonin)

3D PDB for NP0335482 (7-Acetoxy-6-hydroxylimonin)

SMILES for NP0335482 (7-Acetoxy-6-hydroxylimonin)

INCHI for NP0335482 (7-Acetoxy-6-hydroxylimonin)

Structure for NP0335482 (7-Acetoxy-6-hydroxylimonin)

3D Structure for NP0335482 (7-Acetoxy-6-hydroxylimonin)