NP-MRD: Showing NP-Card for (18e,28e)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one (NP0162341)

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Record Information

Version

2.0

Created at

2022-09-02 20:42:36 UTC

Updated at

2022-09-02 20:42:36 UTC

NP-MRD ID

NP0162341

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(18e,28e)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

Description

(18E)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]Tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one belongs to the class of organic compounds known as o-glycosyl compounds. (18e,28e)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one is found in Sorangium cellulosum. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond (18E)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]Tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261500262D          

 62 64  0  0  0  0            999 V2000
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984    5.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348    4.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504    4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379    3.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    4.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    7.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3668    7.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  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  4  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 31 40  1  0  0  0  0
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  3 52  1  0  0  0  0
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 15 55  1  0  0  0  0
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 59 60  1  0  0  0  0
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 60 62  1  0  0  0  0
M  END

     RDKit          3D

133135  0  0  0  0  0  0  0  0999 V2000
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   -5.7593   -0.7656    0.3437 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004261500262D          

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M  END
> <DATABASE_ID>
NP0162341

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(OC2C=C\C=C\C3=COC(=N3)C(C)C(CC(O)C=CC=CC=CC(C)C(OC(=O)C=C\C=C\C=CC(C)=CC2C)C(C)C(O)CC(C)O)OC)OC(C)C(O)C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12?,14-11+,21-15?,22-16?,23-19+,24-17?,25-20?,26-18?,31-27?

> <INCHI_KEY>
OVMUGRSUGHRYEC-BURHUTKSSA-N

> <FORMULA>
C49H71NO12

> <MOLECULAR_WEIGHT>
866.102

> <EXACT_MASS>
865.49762673

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
96.44416601571564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(18E,28E)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
6.193170554000001

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.475670816458528

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.111167818041338

> <JCHEM_PKA_STRONGEST_BASIC>
0.11992040480712052

> <JCHEM_POLAR_SURFACE_AREA>
179.39999999999998

> <JCHEM_REFRACTIVITY>
248.89790000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(18E,28E)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      14.670  14.630   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.744   9.866   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.318   9.283   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.774   8.722   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.004   7.388   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.498   7.708   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.000  15.400   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.478  13.785   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.018  13.785   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       9.336  11.550   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   55                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   54                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   43                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   31   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   29   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50   47                                                       
CONECT   52   50    3   53                                                  
CONECT   53   52                                                            
CONECT   54   25                                                            
CONECT   55   15   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₇₁NO₁₂

Average Mass

866.1020 Da

Monoisotopic Mass

865.49763 Da

IUPAC Name

(18E,28E)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(OC2C=C\C=C\C3=COC(=N3)C(C)C(CC(O)C=CC=CC=CC(C)C(OC(=O)C=C\C=C\C=CC(C)=CC2C)C(C)C(O)CC(C)O)OC)OC(C)C(O)C1OC

InChI Identifier

InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12?,14-11+,21-15?,22-16?,23-19+,24-17?,25-20?,26-18?,31-27?

InChI Key

OVMUGRSUGHRYEC-BURHUTKSSA-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
Sorangium cellulosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Oxane
Monosaccharide
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxazole
Azole
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Alcohol
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	6.39	ALOGPS
logP	6.19	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.11	ChemAxon
pKa (Strongest Basic)	0.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	179.4 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	248.9 m³·mol⁻¹	ChemAxon
Polarizability	96.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (18e,28e)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one (NP0162341)

MOL for NP0162341 ((18e,28e)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

3D MOL for NP0162341 ((18e,28e)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

3D SDF for NP0162341 ((18e,28e)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

3D-SDF for NP0162341 ((18e,28e)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

PDB for NP0162341 ((18e,28e)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

3D PDB for NP0162341 ((18e,28e)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

SMILES for NP0162341 ((18e,28e)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

INCHI for NP0162341 ((18e,28e)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

Structure for NP0162341 ((18e,28e)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

3D Structure for NP0162341 ((18e,28e)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)