NP-MRD: Showing NP-Card for 1-epi-arisugacin H (NP0332419)

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Record Information

Version

2.0

Created at

2024-01-23 04:20:02 UTC

Updated at

2024-09-03 04:19:06 UTC

NP-MRD ID

NP0332419

Natural Product DOI

https://doi.org/10.57994/1638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-epi-arisugacin H

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01232404202D          

 38 42  0  0  1  0            999 V2000
    3.1449    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7651   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3347   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6351    0.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 38  1  0  0  0  0
 18 38  1  0  0  0  0
M  END


  Mrv2104 01232404202D          

 38 42  0  0  1  0            999 V2000
    3.1449    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7651   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3347   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6351    0.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 38  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)[C@@H](C[C@@H](O)[C@]34C)OC(C)=O)O2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O9/c1-16(30)36-23-14-22(31)27(5)28(33,25(23,2)3)12-11-26(4)29(27,34)15-19-21(38-26)13-20(37-24(19)32)17-7-9-18(35-6)10-8-17/h7-10,13,22-23,31,33-34H,11-12,14-15H2,1-6H3/t22-,23-,26-,27+,28-,29-/m1/s1

> <INCHI_KEY>
IEHWJHMZQDRWLL-GWUNIIRPSA-N

> <FORMULA>
C29H36O9

> <MOLECULAR_WEIGHT>
528.598

> <EXACT_MASS>
528.235932739

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.603755418598894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aR,7aR,9R,11R,11aS,11bS)-7a,11,11b-trihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1-oxo-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-9-yl acetate

> <JCHEM_LOGP>
1.3965868973333322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.883139555164755

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.986247961684382

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0422358717139755

> <JCHEM_POLAR_SURFACE_AREA>
131.75

> <JCHEM_REFRACTIVITY>
137.7691

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5aR,7aR,9R,11R,11aS,11bS)-7a,11,11b-trihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1-oxo-6,7,9,10,11,12-hexahydro-2,5-dioxatetraphen-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-24         0                                  
HETATM    1  C   UNK     0       5.870   1.643   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.375   3.098   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.415   1.352   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.919   2.807   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.911   3.971   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.432   3.098   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.920  -0.638   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.423  -1.934   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.895  -1.849   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.383  -2.140   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.870  -2.431   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.358  -2.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.919   1.661   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.691   0.188   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.195  -1.267   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.707  -1.558   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.715  -0.394   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.228  -0.685   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.732  -2.140   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.211   1.061   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.699   1.352   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.326   1.934   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.342   3.680   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.350  -1.558   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14   20                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   11   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   38                                             
CONECT   19   18                                                            
CONECT   20   18    2   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   27                                                       
CONECT   35   26   36                                                       
CONECT   36   35   23   37                                                  
CONECT   37   36                                                            
CONECT   38   24   18                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₉

Average Mass

528.5980 Da

Monoisotopic Mass

528.23593 Da

IUPAC Name

(5aR,7aR,9R,11R,11aS,11bS)-7a,11,11b-trihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1-oxo-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-9-yl acetate

Traditional Name

(5aR,7aR,9R,11R,11aS,11bS)-7a,11,11b-trihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1-oxo-6,7,9,10,11,12-hexahydro-2,5-dioxatetraphen-9-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)[C@@H](C[C@@H](O)[C@]34C)OC(C)=O)O2)C(=O)O1

InChI Identifier

InChI=1S/C29H36O9/c1-16(30)36-23-14-22(31)27(5)28(33,25(23,2)3)12-11-26(4)29(27,34)15-19-21(38-26)13-20(37-24(19)32)17-7-9-18(35-6)10-8-17/h7-10,13,22-23,31,33-34H,11-12,14-15H2,1-6H3/t22-,23-,26-,27+,28-,29-/m1/s1

InChI Key

IEHWJHMZQDRWLL-GWUNIIRPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of Sciences	Yuqian Tang; Shuhua Qi	2024-01-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of Sciences	Yuqian Tang; Shuhua Qi	2024-01-23	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of Sciences	Yuqian Tang; Shuhua Qi	2024-01-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of Sciences	Yuqian Tang; Shuhua Qi	2024-01-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of Sciences	Yuqian Tang; Shuhua Qi	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of Sciences	Yuqian Tang; Shuhua Qi	2024-01-23	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

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	1.4	ChemAxon
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	137.77 m³·mol⁻¹	ChemAxon
Polarizability	56.6 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	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 1-epi-arisugacin H (NP0332419)

MOL for NP0332419 (1-epi-arisugacin H)

3D MOL for NP0332419 (1-epi-arisugacin H)

3D SDF for NP0332419 (1-epi-arisugacin H)

3D-SDF for NP0332419 (1-epi-arisugacin H)

PDB for NP0332419 (1-epi-arisugacin H)

3D PDB for NP0332419 (1-epi-arisugacin H)

SMILES for NP0332419 (1-epi-arisugacin H)

INCHI for NP0332419 (1-epi-arisugacin H)

Structure for NP0332419 (1-epi-arisugacin H)

3D Structure for NP0332419 (1-epi-arisugacin H)