NP-MRD: Showing NP-Card for (8s,10r,12s,14r,16s,18r,19r,20r,24r,28r,32r,42s)-42-[(2s,3r,9r)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one (NP0156531)

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Record Information

Version

2.0

Created at

2022-09-02 13:45:16 UTC

Updated at

2022-09-02 13:45:16 UTC

NP-MRD ID

NP0156531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8s,10r,12s,14r,16s,18r,19r,20r,24r,28r,32r,42s)-42-[(2s,3r,9r)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one

Description

Lacunalide B belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (8s,10r,12s,14r,16s,18r,19r,20r,24r,28r,32r,42s)-42-[(2s,3r,9r)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one is found in Gynuella sunshinyii. Based on a literature review very few articles have been published on Lacunalide B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022215452D          

 67 67  0  0  1  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -6.6000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -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  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  6  0  0  0
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 49 50  1  0  0  0  0
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 55 56  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
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 50 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 66 64  1  4  0  0  0
 66 67  2  0  0  0  0
  2 67  1  0  0  0  0
M  END

     RDKit          3D

163163  0  0  0  0  0  0  0  0999 V2000
    6.0603   -6.3292    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383   -5.1315   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022215452D          

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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  1  0  0  0
 50 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 66 64  1  4  0  0  0
 66 67  2  0  0  0  0
  2 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)CCCCC[C@@H](O)[C@H](C)[C@@H]1CC=CCCCCCC[C@@H](O)CCC[C@@H](O)CCC[C@@H](O)CC=C[C@@H](O)[C@H](C)[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)CC=C(C)C=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C53H96O14/c1-37-28-30-44(58)32-45(59)33-46(60)34-47(61)35-48(62)36-51(65)39(3)49(63)26-17-24-43(57)23-16-22-42(56)21-15-20-41(55)19-12-8-6-5-7-9-14-27-52(67-53(66)31-29-37)40(4)50(64)25-13-10-11-18-38(2)54/h9,14,17,26,28-29,31,38-52,54-65H,5-8,10-13,15-16,18-25,27,30,32-36H2,1-4H3/t38-,39+,40+,41-,42-,43-,44+,45-,46+,47-,48+,49-,50-,51-,52+/m1/s1

> <INCHI_KEY>
HICYMWUYYSBFIZ-IQIHRNMLSA-N

> <FORMULA>
C53H96O14

> <MOLECULAR_WEIGHT>
957.337

> <EXACT_MASS>
956.680007771

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
116.52528414897958

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10R,12S,14R,16S,18R,19R,20R,24R,28R,32R,42S)-42-[(2S,3R,9R)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.924843592666666

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.400503127570452

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.99918680178677

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7454077756508006

> <JCHEM_POLAR_SURFACE_AREA>
269.05999999999995

> <JCHEM_REFRACTIVITY>
268.9046

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,10R,12S,14R,16S,18R,19R,20R,24R,28R,32R,42S)-42-[(2S,3R,9R)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   67                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   63                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   50   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66    2                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₃H₉₆O₁₄

Average Mass

957.3370 Da

Monoisotopic Mass

956.68001 Da

IUPAC Name

(8S,10R,12S,14R,16S,18R,19R,20R,24R,28R,32R,42S)-42-[(2S,3R,9R)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one

Traditional Name

(8S,10R,12S,14R,16S,18R,19R,20R,24R,28R,32R,42S)-42-[(2S,3R,9R)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one

CAS Registry Number

Not Available

SMILES

C[C@@H](O)CCCCC[C@@H](O)[C@H](C)[C@@H]1CC=CCCCCCC[C@@H](O)CCC[C@@H](O)CCC[C@@H](O)CC=C[C@@H](O)[C@H](C)[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)CC=C(C)C=CC(=O)O1

InChI Identifier

InChI=1S/C53H96O14/c1-37-28-30-44(58)32-45(59)33-46(60)34-47(61)35-48(62)36-51(65)39(3)49(63)26-17-24-43(57)23-16-22-42(56)21-15-20-41(55)19-12-8-6-5-7-9-14-27-52(67-53(66)31-29-37)40(4)50(64)25-13-10-11-18-38(2)54/h9,14,17,26,28-29,31,38-52,54-65H,5-8,10-13,15-16,18-25,27,30,32-36H2,1-4H3/t38-,39+,40+,41-,42-,43-,44+,45-,46+,47-,48+,49-,50-,51-,52+/m1/s1

InChI Key

HICYMWUYYSBFIZ-IQIHRNMLSA-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
Gynuella sunshinyii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Fatty alcohol
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.39	ALOGPS
logP	3.92	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	269.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	268.9 m³·mol⁻¹	ChemAxon
Polarizability	116.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

139591549

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (8s,10r,12s,14r,16s,18r,19r,20r,24r,28r,32r,42s)-42-[(2s,3r,9r)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one (NP0156531)

MOL for NP0156531 ((8s,10r,12s,14r,16s,18r,19r,20r,24r,28r,32r,42s)-42-[(2s,3r,9r)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one)

3D MOL for NP0156531 ((8s,10r,12s,14r,16s,18r,19r,20r,24r,28r,32r,42s)-42-[(2s,3r,9r)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one)

3D SDF for NP0156531 ((8s,10r,12s,14r,16s,18r,19r,20r,24r,28r,32r,42s)-42-[(2s,3r,9r)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one)

3D-SDF for NP0156531 ((8s,10r,12s,14r,16s,18r,19r,20r,24r,28r,32r,42s)-42-[(2s,3r,9r)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one)

PDB for NP0156531 ((8s,10r,12s,14r,16s,18r,19r,20r,24r,28r,32r,42s)-42-[(2s,3r,9r)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one)

3D PDB for NP0156531 ((8s,10r,12s,14r,16s,18r,19r,20r,24r,28r,32r,42s)-42-[(2s,3r,9r)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one)

SMILES for NP0156531 ((8s,10r,12s,14r,16s,18r,19r,20r,24r,28r,32r,42s)-42-[(2s,3r,9r)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one)

INCHI for NP0156531 ((8s,10r,12s,14r,16s,18r,19r,20r,24r,28r,32r,42s)-42-[(2s,3r,9r)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one)

Structure for NP0156531 ((8s,10r,12s,14r,16s,18r,19r,20r,24r,28r,32r,42s)-42-[(2s,3r,9r)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one)

3D Structure for NP0156531 ((8s,10r,12s,14r,16s,18r,19r,20r,24r,28r,32r,42s)-42-[(2s,3r,9r)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one)