NP-MRD: Showing NP-Card for (2s)-2-[(1r,3r,6r,10s,11s,12r,14r)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradec-7-en-6-yl]propyl (2s)-2-[(2r,3r,5r,6s)-2-hydroxy-3,5-dimethyl-6-[(2s)-3-oxohexan-2-yl]oxan-2-yl]propanoate (NP0265806)

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Record Information

Version

2.0

Created at

2022-09-08 09:55:36 UTC

Updated at

2022-09-08 09:55:37 UTC

NP-MRD ID

NP0265806

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[(1r,3r,6r,10s,11s,12r,14r)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradec-7-en-6-yl]propyl (2s)-2-[(2r,3r,5r,6s)-2-hydroxy-3,5-dimethyl-6-[(2s)-3-oxohexan-2-yl]oxan-2-yl]propanoate

Description

Fusicomycin B belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. (2s)-2-[(1r,3r,6r,10s,11s,12r,14r)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradec-7-en-6-yl]propyl (2s)-2-[(2r,3r,5r,6s)-2-hydroxy-3,5-dimethyl-6-[(2s)-3-oxohexan-2-yl]oxan-2-yl]propanoate is found in Streptomyces violascens. Based on a literature review very few articles have been published on Fusicomycin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082211552D          

 44 47  0  0  1  0            999 V2000
   -0.9128   -1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -1.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1761   -2.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 42 43  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END

     RDKit          3D

104107  0  0  0  0  0  0  0  0999 V2000
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  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  6 52  1  1
  7 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  6
 11 57  1  0
 12 58  1  1
 13 59  1  0
 13 60  1  0
 13 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  1
 19 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  6
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  1
 31 84  1  1
 32 85  1  0
 32 86  1  0
 33 87  1  0
 30 82  1  0
 30 83  1  0
 28 80  1  6
 29 81  1  0
 27 79  1  6
 35 88  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  0
 40 95  1  1
 41 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
 43101  1  6
 44102  1  0
 44103  1  0
 44104  1  0
M  END


  Mrv1652309082211552D          

 44 47  0  0  1  0            999 V2000
   -0.9128   -1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -1.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299   -1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -2.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -3.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727   -2.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0549   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -2.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1155   -2.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   -3.3342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1761   -2.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602   -3.7467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3602   -4.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747   -3.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747   -2.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -3.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -3.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181   -3.7467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2181   -4.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326   -3.3342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0188   -2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2383   -3.0567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6319   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622   -3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6752   -3.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7184   -4.3894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5153   -4.6030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8110   -5.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646   -3.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4455   -3.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6590   -2.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0756   -1.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1664   -5.0025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9015   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9949   -5.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3425   -5.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7294   -4.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863   -3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636   -4.1095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8939   -4.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -4.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -3.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2084   -3.7640    0.0000 C   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 26 25  1  6  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  1  0  0  0
 34 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 20 39  1  0  0  0  0
 23 39  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0265806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)[C@@H](C)[C@H]1O[C@@](O)([C@H](C)C(=O)OC[C@@H](C)[C@H]2CC[C@]3(C)C[C@@H]4[C@H](CO)C[C@@H](O)[C@H]4[C@@](C)(O)CC=C23)[C@H](C)C[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O8/c1-9-10-29(38)23(5)32-20(2)15-22(4)36(42,44-32)24(6)33(40)43-19-21(3)26-11-13-34(7)17-27-25(18-37)16-30(39)31(27)35(8,41)14-12-28(26)34/h12,20-27,30-32,37,39,41-42H,9-11,13-19H2,1-8H3/t20-,21-,22-,23-,24-,25+,26-,27-,30-,31+,32+,34-,35+,36-/m1/s1

> <INCHI_KEY>
ONAHYSQENLUUJC-RDKJWPHDSA-N

> <FORMULA>
C36H60O8

> <MOLECULAR_WEIGHT>
620.868

> <EXACT_MASS>
620.428818892

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
71.92863734396036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1R,3R,6R,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradec-7-en-6-yl]propyl (2S)-2-[(2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-[(2S)-3-oxohexan-2-yl]oxan-2-yl]propanoate

> <JCHEM_LOGP>
4.951131510666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.384700010006512

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.41462871808058

> <JCHEM_PKA_STRONGEST_BASIC>
-2.598660783390037

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
170.64110000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1R,3R,6R,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradec-7-en-6-yl]propyl (2S)-2-[(2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-[(2S)-3-oxohexan-2-yl]oxan-2-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.704  -2.307   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.714  -3.487   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.803  -3.220   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.792  -4.399   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.266  -5.846   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.309  -4.132   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.836  -2.685   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.299  -5.312   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.816  -5.044   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.805  -6.224   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.795  -5.044   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.139  -6.994   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.139  -8.534   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.473  -6.224   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.473  -4.684   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.806  -6.994   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.140  -6.224   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.474  -6.994   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.474  -8.534   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.807  -6.224   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.968  -4.692   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.475  -4.372   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.245  -5.706   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.980  -4.352   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.783  -5.625   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.927  -6.656   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.008  -8.194   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.495  -8.592   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      22.047 -10.030   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      22.334  -7.301   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.365  -6.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.763  -4.616   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.674  -3.527   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.977  -9.338   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.349 -10.037   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.657 -10.844   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.439  -9.419   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.295  -8.388   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.214  -6.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.279  -7.671   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.269  -8.851   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.762  -7.938   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.772  -6.759   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.256  -7.026   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   40                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   39                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   27   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   20   23                                                  
CONECT   40   10   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42    8   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀O₈

Average Mass

620.8680 Da

Monoisotopic Mass

620.42882 Da

IUPAC Name

(2S)-2-[(1R,3R,6R,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradec-7-en-6-yl]propyl (2S)-2-[(2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-[(2S)-3-oxohexan-2-yl]oxan-2-yl]propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(=O)[C@@H](C)[C@H]1O[C@@](O)([C@H](C)C(=O)OC[C@@H](C)[C@H]2CC[C@]3(C)C[C@@H]4[C@H](CO)C[C@@H](O)[C@H]4[C@@](C)(O)CC=C23)[C@H](C)C[C@H]1C

InChI Identifier

InChI=1S/C36H60O8/c1-9-10-29(38)23(5)32-20(2)15-22(4)36(42,44-32)24(6)33(40)43-19-21(3)26-11-13-34(7)17-27-25(18-37)16-30(39)31(27)35(8,41)14-12-28(26)34/h12,20-27,30-32,37,39,41-42H,9-11,13-19H2,1-8H3/t20-,21-,22-,23-,24-,25+,26-,27-,30-,31+,32+,34-,35+,36-/m1/s1

InChI Key

ONAHYSQENLUUJC-RDKJWPHDSA-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
Streptomyces violascens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.95	ChemAxon
pKa (Strongest Acidic)	11.41	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	170.64 m³·mol⁻¹	ChemAxon
Polarizability	71.93 Å³	ChemAxon
Number of Rings	4	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

139589674

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-[(1r,3r,6r,10s,11s,12r,14r)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradec-7-en-6-yl]propyl (2s)-2-[(2r,3r,5r,6s)-2-hydroxy-3,5-dimethyl-6-[(2s)-3-oxohexan-2-yl]oxan-2-yl]propanoate (NP0265806)

MOL for NP0265806 ((2s)-2-[(1r,3r,6r,10s,11s,12r,14r)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradec-7-en-6-yl]propyl (2s)-2-[(2r,3r,5r,6s)-2-hydroxy-3,5-dimethyl-6-[(2s)-3-oxohexan-2-yl]oxan-2-yl]propanoate)

3D MOL for NP0265806 ((2s)-2-[(1r,3r,6r,10s,11s,12r,14r)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradec-7-en-6-yl]propyl (2s)-2-[(2r,3r,5r,6s)-2-hydroxy-3,5-dimethyl-6-[(2s)-3-oxohexan-2-yl]oxan-2-yl]propanoate)

3D SDF for NP0265806 ((2s)-2-[(1r,3r,6r,10s,11s,12r,14r)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradec-7-en-6-yl]propyl (2s)-2-[(2r,3r,5r,6s)-2-hydroxy-3,5-dimethyl-6-[(2s)-3-oxohexan-2-yl]oxan-2-yl]propanoate)

3D-SDF for NP0265806 ((2s)-2-[(1r,3r,6r,10s,11s,12r,14r)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradec-7-en-6-yl]propyl (2s)-2-[(2r,3r,5r,6s)-2-hydroxy-3,5-dimethyl-6-[(2s)-3-oxohexan-2-yl]oxan-2-yl]propanoate)

PDB for NP0265806 ((2s)-2-[(1r,3r,6r,10s,11s,12r,14r)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradec-7-en-6-yl]propyl (2s)-2-[(2r,3r,5r,6s)-2-hydroxy-3,5-dimethyl-6-[(2s)-3-oxohexan-2-yl]oxan-2-yl]propanoate)

3D PDB for NP0265806 ((2s)-2-[(1r,3r,6r,10s,11s,12r,14r)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradec-7-en-6-yl]propyl (2s)-2-[(2r,3r,5r,6s)-2-hydroxy-3,5-dimethyl-6-[(2s)-3-oxohexan-2-yl]oxan-2-yl]propanoate)

SMILES for NP0265806 ((2s)-2-[(1r,3r,6r,10s,11s,12r,14r)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradec-7-en-6-yl]propyl (2s)-2-[(2r,3r,5r,6s)-2-hydroxy-3,5-dimethyl-6-[(2s)-3-oxohexan-2-yl]oxan-2-yl]propanoate)

INCHI for NP0265806 ((2s)-2-[(1r,3r,6r,10s,11s,12r,14r)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradec-7-en-6-yl]propyl (2s)-2-[(2r,3r,5r,6s)-2-hydroxy-3,5-dimethyl-6-[(2s)-3-oxohexan-2-yl]oxan-2-yl]propanoate)

Structure for NP0265806 ((2s)-2-[(1r,3r,6r,10s,11s,12r,14r)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradec-7-en-6-yl]propyl (2s)-2-[(2r,3r,5r,6s)-2-hydroxy-3,5-dimethyl-6-[(2s)-3-oxohexan-2-yl]oxan-2-yl]propanoate)

3D Structure for NP0265806 ((2s)-2-[(1r,3r,6r,10s,11s,12r,14r)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradec-7-en-6-yl]propyl (2s)-2-[(2r,3r,5r,6s)-2-hydroxy-3,5-dimethyl-6-[(2s)-3-oxohexan-2-yl]oxan-2-yl]propanoate)