NP-MRD: Showing NP-Card for 3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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 (NP0192186)

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Record Information

Version

2.0

Created at

2022-09-04 09:20:10 UTC

Updated at

2022-09-04 09:20:10 UTC

NP-MRD ID

NP0192186

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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

3,13-Dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. 3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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. 3,13-Dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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


  Mrv1533004191522402D          

 46 50  0  0  0  0            999 V2000
   10.4099   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5831   -0.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5312   -0.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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  7  4  1  0
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  5  6  1  0
  4  3  1  0
 42 12  1  0
 15 14  1  0
 18 19  1  0
 22 21  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  6
 45 95  1  1
 46 96  1  0
 46 97  1  0
 46 98  1  0
 10 59  1  6
 12 60  1  6
 13 61  1  0
 13 62  1  0
 14 63  1  6
 19 68  1  1
 20 69  1  0
 41 92  1  1
 40 90  1  0
 40 91  1  0
 31 82  1  1
 30 80  1  0
 30 81  1  0
 29 78  1  0
 29 79  1  0
 28 76  1  0
 28 77  1  0
 26 74  1  1
 27 75  1  0
 24 70  1  1
 25 71  1  0
 25 72  1  0
 25 73  1  0
 32 83  1  0
 33 84  1  0
 34 85  1  6
 35 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 18 67  1  6
 17 66  1  0
 16 65  1  0
 15 64  1  1
 42 93  1  6
 43 94  1  0
  7 55  1  6
  9 56  1  0
  9 57  1  0
  9 58  1  0
  4 51  1  6
  6 52  1  0
  6 53  1  0
  6 54  1  0
M  END


  Mrv1533004191522402D          

 46 50  0  0  0  0            999 V2000
   10.4099   -1.1887    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
    8.9965   -0.9786    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831   -0.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044    0.0476    0.0000 C   0  0  0  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
    6.2910    0.2577    0.0000 C   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  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
    3.9325   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -0.3495    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
    3.6867    0.9841    0.0000 C   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
    2.8566   -0.0612    0.0000 C   0  0  0  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
    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
    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
   -0.0694   -1.5873    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
   -1.4970   -1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   -2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932   -1.0833    0.0000 O   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
    6.6103   -1.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3604    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5312   -0.3726    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  1  0  0  0  0
  4  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 24  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 12 39  1  0  0  0  0
  9 39  1  0  0  0  0
 39 40  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0192186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(C)OC(OC2CC3C4C=C5C(CC(=O)OC(CCCC(O)C(C)C5=O)C=CC(C)O)C4C=CC3C2O)C(OC)C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O11/c1-17(36)10-11-20-8-7-9-27(37)18(2)30(39)26-14-23-21(25(26)16-29(38)45-20)12-13-22-24(23)15-28(31(22)40)46-35-34(43-6)33(42-5)32(41-4)19(3)44-35/h10-14,17-25,27-28,31-37,40H,7-9,15-16H2,1-6H3

> <INCHI_KEY>
MJFOEWBLCPSGAX-UHFFFAOYSA-N

> <FORMULA>
C35H52O11

> <MOLECULAR_WEIGHT>
648.79

> <EXACT_MASS>
648.350962494

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
70.44285014923904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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>
1.55

> <JCHEM_LOGP>
2.3833753866666667

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.71544539819357

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.814800009716773

> <JCHEM_PKA_STRONGEST_BASIC>
-2.667251779404112

> <JCHEM_POLAR_SURFACE_AREA>
150.21

> <JCHEM_REFRACTIVITY>
170.33099999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      19.432  -2.219   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.999  -2.784   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.793  -1.827   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.361  -2.392   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.135  -3.915   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.155  -1.434   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.382   0.089   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.176   1.047   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.743   0.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.444   1.307   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.256   0.327   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.822  -1.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.864  -2.311   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.341  -2.085   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.775  -0.652   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.733   0.553   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.882   1.837   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.398   1.424   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.332  -0.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.967  -0.826   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.901  -2.365   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.200  -3.191   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.535  -3.077   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.236  -2.251   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.302  -0.712   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.002   0.114   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.068   1.653   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.434   2.365   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.500   3.904   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.733   1.539   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.099   2.251   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.165   3.789   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.130  -2.963   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.429  -2.136   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.794  -2.849   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.860  -4.387   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.094  -2.022   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.359  -1.010   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.339  -2.198   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.814   0.654   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.040   2.178   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.473   2.743   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.020  -0.303   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.452   0.262   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      19.658  -0.696   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   41                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   39                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   15   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   18   33                                                  
CONECT   33   32                                                            
CONECT   34   24   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   12    9   40                                                  
CONECT   40   39                                                            
CONECT   41    7   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41    3   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₁₁

Average Mass

648.7900 Da

Monoisotopic Mass

648.35096 Da

IUPAC Name

3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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

3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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

COC1C(C)OC(OC2CC3C4C=C5C(CC(=O)OC(CCCC(O)C(C)C5=O)C=CC(C)O)C4C=CC3C2O)C(OC)C1OC

InChI Identifier

InChI=1S/C35H52O11/c1-17(36)10-11-20-8-7-9-27(37)18(2)30(39)26-14-23-21(25(26)16-29(38)45-20)12-13-22-24(23)15-28(31(22)40)46-35-34(43-6)33(42-5)32(41-4)19(3)44-35/h10-14,17-25,27-28,31-37,40H,7-9,15-16H2,1-6H3

InChI Key

MJFOEWBLCPSGAX-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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Macrolide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
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	1.55	ALOGPS
logP	2.38	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.81	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	150.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	170.33 m³·mol⁻¹	ChemAxon
Polarizability	70.44 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

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 3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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 (NP0192186)

MOL for NP0192186 (3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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 NP0192186 (3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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 NP0192186 (3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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 NP0192186 (3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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 NP0192186 (3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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 NP0192186 (3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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 NP0192186 (3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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 NP0192186 (3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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 NP0192186 (3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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 NP0192186 (3,13-dihydroxy-9-(3-hydroxybut-1-en-1-yl)-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)