NP-MRD: Showing NP-Card for 9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione (NP0142013)

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Record Information

Version

2.0

Created at

2022-09-01 20:27:38 UTC

Updated at

2022-09-01 20:27:38 UTC

NP-MRD ID

NP0142013

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

Description

9-(But-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione 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. 9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione is found in Saccharopolyspora pogona. 9-(But-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151516502D          

 56 61  0  0  0  0            999 V2000
   -0.8716   -3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047   -2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    2.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074    2.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    2.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479    2.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    3.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5181    4.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8742    3.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    2.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5948    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0850   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616   -0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6295   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0897   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1178   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8852    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6425   -1.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4099   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2291   -1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1078   -2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405   -2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831   -0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157   -1.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6944   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 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
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  5 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 44 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

120125  0  0  0  0  0  0  0  0999 V2000
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   -3.9257    0.8420   -1.2858 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.8162    2.2643   -1.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6762    3.8997   -1.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7845    3.6067    0.7045 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.4546    5.4587    1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0142013

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CC1CCCC(OC2OC(CO)C(O)C(OC)C2O)C(C)C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC1OC(C)C(OC)C(OC)C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H64O14/c1-8-9-11-24-12-10-13-31(55-41-36(47)38(49-5)35(46)32(20-43)56-41)21(2)34(45)30-18-28-26(29(30)19-33(44)53-24)15-14-23-16-25(17-27(23)28)54-42-40(51-7)39(50-6)37(48-4)22(3)52-42/h9,11,14-15,18,21-29,31-32,35-43,46-47H,8,10,12-13,16-17,19-20H2,1-7H3

> <INCHI_KEY>
RLAMOQHIASHHBE-UHFFFAOYSA-N

> <FORMULA>
C42H64O14

> <MOLECULAR_WEIGHT>
792.96

> <EXACT_MASS>
792.429606741

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
86.86480112972694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
3.5613809186666696

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.214344230754048

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.280879676194003

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108949027242

> <JCHEM_POLAR_SURFACE_AREA>
177.89999999999995

> <JCHEM_REFRACTIVITY>
204.6185

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1H,2H,3H,3aH,5aH,5bH,6H,9H,10H,11H,12H,13H,14H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      -1.627  -6.752   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.561  -5.214   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.196  -4.501   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.130  -2.963   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.236  -2.251   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.302  -0.712   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.002   0.114   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.068   1.653   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.434   2.365   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.500   3.904   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.200   4.730   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.165   4.018   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.465   4.844   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.830   4.132   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.129   4.959   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.399   6.383   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.698   7.209   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.033   7.095   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.967   8.634   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.398   9.346   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.266   6.269   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.632   6.981   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.733   1.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.099   2.251   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.165   3.789   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.398   1.424   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.882   1.837   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.733   0.553   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.256   0.327   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.444   1.307   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.743   0.481   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.359  -1.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.822  -1.105   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.864  -2.311   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.341  -2.085   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.775  -0.652   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.332  -0.114   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.967  -0.826   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.901  -2.365   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.200  -3.191   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.535  -3.077   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.176   1.047   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.382   0.089   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.814   0.654   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      17.020  -0.303   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.452   0.262   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.793  -1.827   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      17.999  -2.784   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      19.432  -2.219   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.361  -2.392   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.135  -3.915   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      13.702  -4.481   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.155  -1.434   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.723  -2.000   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.496  -3.523   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   11   22                                                  
CONECT   22   21                                                            
CONECT   23    9   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   30   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   29   38                                                  
CONECT   38   37   27   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    5                                                       
CONECT   43   32   44                                                       
CONECT   44   43   45   54                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   44   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₄O₁₄

Average Mass

792.9600 Da

Monoisotopic Mass

792.42961 Da

IUPAC Name

9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

Traditional Name

9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1H,2H,3H,3aH,5aH,5bH,6H,9H,10H,11H,12H,13H,14H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

CAS Registry Number

Not Available

SMILES

CCC=CC1CCCC(OC2OC(CO)C(O)C(OC)C2O)C(C)C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC1OC(C)C(OC)C(OC)C1OC

InChI Identifier

InChI=1S/C42H64O14/c1-8-9-11-24-12-10-13-31(55-41-36(47)38(49-5)35(46)32(20-43)56-41)21(2)34(45)30-18-28-26(29(30)19-33(44)53-24)15-14-23-16-25(17-27(23)28)54-42-40(51-7)39(50-6)37(48-4)22(3)52-42/h9,11,14-15,18,21-29,31-32,35-43,46-47H,8,10,12-13,16-17,19-20H2,1-7H3

InChI Key

RLAMOQHIASHHBE-UHFFFAOYSA-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
Saccharopolyspora pogona	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
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Primary alcohol
Organooxygen compound
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	2.34	ALOGPS
logP	3.56	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	177.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	204.62 m³·mol⁻¹	ChemAxon
Polarizability	86.86 Å³	ChemAxon
Number of Rings	6	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 9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione (NP0142013)

MOL for NP0142013 (9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

3D MOL for NP0142013 (9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

3D SDF for NP0142013 (9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

3D-SDF for NP0142013 (9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

PDB for NP0142013 (9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

3D PDB for NP0142013 (9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

SMILES for NP0142013 (9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

INCHI for NP0142013 (9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

Structure for NP0142013 (9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

3D Structure for NP0142013 (9-(but-1-en-1-yl)-13-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)