NP-MRD: Showing NP-Card for (2r,3as,5ar,5bs,9r,13s,14r,16as,16br)-9-[(1e)-but-1-en-1-yl]-13-hydroxy-2-{[(2r,3r,4s,5s,6s)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione (NP0297410)

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Record Information

Version

2.0

Created at

2022-09-10 07:42:50 UTC

Updated at

2022-09-10 07:42:50 UTC

NP-MRD ID

NP0297410

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3as,5ar,5bs,9r,13s,14r,16as,16br)-9-[(1e)-but-1-en-1-yl]-13-hydroxy-2-{[(2r,3r,4s,5s,6s)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-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

(2R,3aS,5aR,5bS,9R,13S,14R,16aS,16bR)-9-[(1E)-but-1-en-1-yl]-13-hydroxy-2-{[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-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. (2r,3as,5ar,5bs,9r,13s,14r,16as,16br)-9-[(1e)-but-1-en-1-yl]-13-hydroxy-2-{[(2r,3r,4s,5s,6s)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-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. Based on a literature review very few articles have been published on (2R,3aS,5aR,5bS,9R,13S,14R,16aS,16bR)-9-[(1E)-but-1-en-1-yl]-13-hydroxy-2-{[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102209422D          

 43 47  0  0  1  0            999 V2000
   -2.1932   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -1.1445    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  1  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  2  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
    1.4643    0.8242    0.0000 C   0  0  1  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
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  5  4  1  1  0  0  0
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  9 10  1  6  0  0  0
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  5 43  1  0  0  0  0
M  END

     RDKit          3D

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 12 61  1  0
 12 62  1  0
 12 63  1  0
 16 64  1  0
 17 65  1  1
 38 90  1  1
 37 88  1  0
 37 89  1  0
 23 72  1  6
 22 70  1  0
 22 71  1  0
 21 69  1  6
 20 68  1  0
 19 67  1  0
 18 66  1  1
 39 91  1  6
 40 92  1  0
 40 93  1  0
 25 73  1  6
 27 74  1  6
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  1
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  6
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  1
 36 87  1  0
M  END


  Mrv1652309102209422D          

 43 47  0  0  1  0            999 V2000
   -2.1932   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -1.1445    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  1  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  2  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
    1.4643    0.8242    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
    3.6295   -0.3495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9325   -1.1169    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
    5.2616   -0.5922    0.0000 C   0  0  2  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
    6.2910    0.2577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0583    0.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044    0.0476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    0.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1178   -0.1625    0.0000 C   0  0  1  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  2  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  1  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  1  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
    5.5948    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587    0.1752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8566   -0.0612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1251   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -1.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -1.6485    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  2  0  0  0  0
  5  4  1  1  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  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  1  0  0  0
 23 37  1  0  0  0  0
 38 37  1  6  0  0  0
 17 38  1  0  0  0  0
 21 38  1  0  0  0  0
 18 39  1  0  0  0  0
 39 15  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  5 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O9/c1-6-7-9-21-10-8-11-28(35)18(2)30(37)27-16-25-23(26(27)17-29(36)42-21)13-12-20-14-22(15-24(20)25)43-34-31(38)33(40-5)32(39-4)19(3)41-34/h7,9,12-13,16,18-26,28,31-35,38H,6,8,10-11,14-15,17H2,1-5H3/b9-7+/t18-,19+,20-,21+,22-,23-,24-,25-,26+,28+,31-,32+,33+,34+/m1/s1

> <INCHI_KEY>
LVJCVCPWKODBTQ-NNBVAOFDSA-N

> <FORMULA>
C34H50O9

> <MOLECULAR_WEIGHT>
602.765

> <EXACT_MASS>
602.34548319

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.02046220716008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3aS,5aR,5bS,9R,13S,14R,16aS,16bR)-9-[(1E)-but-1-en-1-yl]-13-hydroxy-2-{[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-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

> <JCHEM_LOGP>
4.0459635569999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.776143367611763

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.362980788392115

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8972450112091153

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
162.70280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3aS,5aR,5bS,9R,13S,14R,16aS,16bR)-9-[(1E)-but-1-en-1-yl]-13-hydroxy-2-{[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-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                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.094  -2.022   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.794  -2.849   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.429  -2.136   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       2.733   1.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.099   2.251   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.165   3.789   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.398   1.424   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.882   1.837   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.733   0.553   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.775  -0.652   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.341  -2.085   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.864  -2.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.822  -1.105   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.359  -1.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.743   0.481   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.176   1.047   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.382   0.089   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.814   0.654   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.020  -0.303   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.452   0.262   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.793  -1.827   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.999  -2.784   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.432  -2.219   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.361  -2.392   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.135  -3.915   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.702  -4.481   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.155  -1.434   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.723  -2.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.444   1.307   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.256   0.327   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.332  -0.114   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.967  -0.826   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.901  -2.365   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.200  -3.191   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.535  -3.077   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   39                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   38                                                  
CONECT   18   17   19   39                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   25   36                                                  
CONECT   36   35                                                            
CONECT   37   23   38                                                       
CONECT   38   37   17   21                                                  
CONECT   39   18   15   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    5                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₀O₉

Average Mass

602.7650 Da

Monoisotopic Mass

602.34548 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC\C=C\[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O

InChI Identifier

InChI=1S/C34H50O9/c1-6-7-9-21-10-8-11-28(35)18(2)30(37)27-16-25-23(26(27)17-29(36)42-21)13-12-20-14-22(15-24(20)25)43-34-31(38)33(40-5)32(39-4)19(3)41-34/h7,9,12-13,16,18-26,28,31-35,38H,6,8,10-11,14-15,17H2,1-5H3/b9-7+/t18-,19+,20-,21+,22-,23-,24-,25-,26+,28+,31-,32+,33+,34+/m1/s1

InChI Key

LVJCVCPWKODBTQ-NNBVAOFDSA-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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	4.05	ChemAxon
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	162.7 m³·mol⁻¹	ChemAxon
Polarizability	69.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

163036063

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3as,5ar,5bs,9r,13s,14r,16as,16br)-9-[(1e)-but-1-en-1-yl]-13-hydroxy-2-{[(2r,3r,4s,5s,6s)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione (NP0297410)

MOL for NP0297410 ((2r,3as,5ar,5bs,9r,13s,14r,16as,16br)-9-[(1e)-but-1-en-1-yl]-13-hydroxy-2-{[(2r,3r,4s,5s,6s)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-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 NP0297410 ((2r,3as,5ar,5bs,9r,13s,14r,16as,16br)-9-[(1e)-but-1-en-1-yl]-13-hydroxy-2-{[(2r,3r,4s,5s,6s)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-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 NP0297410 ((2r,3as,5ar,5bs,9r,13s,14r,16as,16br)-9-[(1e)-but-1-en-1-yl]-13-hydroxy-2-{[(2r,3r,4s,5s,6s)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-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 NP0297410 ((2r,3as,5ar,5bs,9r,13s,14r,16as,16br)-9-[(1e)-but-1-en-1-yl]-13-hydroxy-2-{[(2r,3r,4s,5s,6s)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-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 NP0297410 ((2r,3as,5ar,5bs,9r,13s,14r,16as,16br)-9-[(1e)-but-1-en-1-yl]-13-hydroxy-2-{[(2r,3r,4s,5s,6s)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-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 NP0297410 ((2r,3as,5ar,5bs,9r,13s,14r,16as,16br)-9-[(1e)-but-1-en-1-yl]-13-hydroxy-2-{[(2r,3r,4s,5s,6s)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-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 NP0297410 ((2r,3as,5ar,5bs,9r,13s,14r,16as,16br)-9-[(1e)-but-1-en-1-yl]-13-hydroxy-2-{[(2r,3r,4s,5s,6s)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-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 NP0297410 ((2r,3as,5ar,5bs,9r,13s,14r,16as,16br)-9-[(1e)-but-1-en-1-yl]-13-hydroxy-2-{[(2r,3r,4s,5s,6s)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-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 NP0297410 ((2r,3as,5ar,5bs,9r,13s,14r,16as,16br)-9-[(1e)-but-1-en-1-yl]-13-hydroxy-2-{[(2r,3r,4s,5s,6s)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-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 NP0297410 ((2r,3as,5ar,5bs,9r,13s,14r,16as,16br)-9-[(1e)-but-1-en-1-yl]-13-hydroxy-2-{[(2r,3r,4s,5s,6s)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)