NP-MRD: Showing NP-Card for (1r,3r)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1h,3h,4h-indeno[2,1-c]pyran-4a-carboxylic acid (NP0215536)

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Record Information

Version

2.0

Created at

2022-09-05 15:11:08 UTC

Updated at

2022-09-05 15:11:08 UTC

NP-MRD ID

NP0215536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1h,3h,4h-indeno[2,1-c]pyran-4a-carboxylic acid

Description

Nanaomycin G belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. (1r,3r)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1h,3h,4h-indeno[2,1-c]pyran-4a-carboxylic acid is found in Streptomyces rosa. (1r,3r)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1h,3h,4h-indeno[2,1-c]pyran-4a-carboxylic acid was first documented in 2015 (PMID: 26100318). Based on a literature review very few articles have been published on Nanaomycin G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052217112D          

 25 27  0  0  1  0            999 V2000
   -2.0485   -0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -0.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846   -0.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -3.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021   -3.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    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
  3  5  1  0  0  0  0
  6  5  1  1  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  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
  6 25  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.4957    0.8522   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    0.2782   -1.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -0.6998   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363   -1.0879    0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -1.2924   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -0.5751   -0.8592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0648   -1.0805   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -0.8225   -0.4040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0694   -2.0477   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971   -2.0146   -0.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -3.2767    0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    0.2908   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    0.5940   -2.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    1.7056   -2.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    2.4918   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562    2.2062   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6523    3.0334    1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    1.0988    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674    0.5616    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    0.8544    2.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -0.4156    0.9692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8491   -1.5648    1.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    0.1712    1.1146 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8667    0.2053    2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -0.7419    0.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577    0.1417   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    1.7227   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828    1.1805   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -2.3626   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -1.1641   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    0.5390   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097   -0.5272   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -2.1437   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -3.7189    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -0.0143   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339    1.9369   -3.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002    3.3489   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    2.7788    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -2.0862    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.1748    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -0.8097    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    0.9432    3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    0.3359    2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 11  1  0
  9 10  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25  6  1  0
 21  8  1  0
 18 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  1
  7 32  1  0
  7 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 22 39  1  0
 23 40  1  6
 24 41  1  0
 24 42  1  0
 24 43  1  0
M  END


  Mrv1652309052217112D          

 25 27  0  0  1  0            999 V2000
   -2.0485   -0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -0.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846   -0.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -3.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021   -3.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    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
  3  5  1  0  0  0  0
  6  5  1  1  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  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
  6 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1CC2(C(O)=O)C3=CC=CC(O)=C3C(=O)C2(O)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O8/c1-8-17(23)14(20)13-10(4-3-5-11(13)18)16(17,15(21)22)7-9(25-8)6-12(19)24-2/h3-5,8-9,18,23H,6-7H2,1-2H3,(H,21,22)/t8-,9+,16?,17?/m1/s1

> <INCHI_KEY>
WMPAAULYGKVKLY-OJPJCENTSA-N

> <FORMULA>
C17H18O8

> <MOLECULAR_WEIGHT>
350.323

> <EXACT_MASS>
350.10016754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.766842427437425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1H,3H,4H,4aH,9H,9aH-indeno[2,1-c]pyran-4a-carboxylic acid

> <JCHEM_LOGP>
1.1392727716666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.415199737036792

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4941030984697323

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1916187848143975

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
82.70439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1H,3H,4H-indeno[2,1-c]pyran-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.824  -0.890   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.317  -0.570   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.287  -1.715   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.763  -3.179   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.219  -1.394   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.250  -2.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.756  -2.219   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.787  -3.363   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.413  -1.956   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.945  -1.795   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.508  -0.710   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.327  -3.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.357  -2.219   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.863  -2.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.339  -4.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.309  -5.148   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.785  -6.612   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.802  -4.828   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.557  -5.733   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.557  -7.273   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.311  -4.828   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.991  -6.334   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.804  -5.148   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.328  -6.612   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.774  -4.003   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12   21                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   12   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    8   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    6                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₈O₈

Average Mass

350.3230 Da

Monoisotopic Mass

350.10017 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1CC2(C(O)=O)C3=CC=CC(O)=C3C(=O)C2(O)[C@@H](C)O1

InChI Identifier

InChI=1S/C17H18O8/c1-8-17(23)14(20)13-10(4-3-5-11(13)18)16(17,15(21)22)7-9(25-8)6-12(19)24-2/h3-5,8-9,18,23H,6-7H2,1-2H3,(H,21,22)/t8-,9+,16?,17?/m1/s1

InChI Key

WMPAAULYGKVKLY-OJPJCENTSA-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 rosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Indanone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Dicarboxylic acid or derivatives
Vinylogous acid
Methyl ester
Tertiary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

122216057

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakashima T, Boonsnongcheep P, Kimura T, Iwatsuki M, Sato N, Nonaka K, Prathanturarug S, Takahashi Y, Omura S: New compounds, nanaomycin F and G, discovered by physicochemical screening from a culture broth of Streptomyces rosa subsp. notoensis OS-3966. J Biosci Bioeng. 2015 Nov;120(5):596-600. doi: 10.1016/j.jbiosc.2015.03.018. Epub 2015 Jun 20. [PubMed:26100318 ]
LOTUS database [Link]

Showing NP-Card for (1r,3r)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1h,3h,4h-indeno[2,1-c]pyran-4a-carboxylic acid (NP0215536)

MOL for NP0215536 ((1r,3r)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1h,3h,4h-indeno[2,1-c]pyran-4a-carboxylic acid)

3D MOL for NP0215536 ((1r,3r)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1h,3h,4h-indeno[2,1-c]pyran-4a-carboxylic acid)

3D SDF for NP0215536 ((1r,3r)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1h,3h,4h-indeno[2,1-c]pyran-4a-carboxylic acid)

3D-SDF for NP0215536 ((1r,3r)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1h,3h,4h-indeno[2,1-c]pyran-4a-carboxylic acid)

PDB for NP0215536 ((1r,3r)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1h,3h,4h-indeno[2,1-c]pyran-4a-carboxylic acid)

3D PDB for NP0215536 ((1r,3r)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1h,3h,4h-indeno[2,1-c]pyran-4a-carboxylic acid)

SMILES for NP0215536 ((1r,3r)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1h,3h,4h-indeno[2,1-c]pyran-4a-carboxylic acid)

INCHI for NP0215536 ((1r,3r)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1h,3h,4h-indeno[2,1-c]pyran-4a-carboxylic acid)

Structure for NP0215536 ((1r,3r)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1h,3h,4h-indeno[2,1-c]pyran-4a-carboxylic acid)

3D Structure for NP0215536 ((1r,3r)-8,9a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-9-oxo-1h,3h,4h-indeno[2,1-c]pyran-4a-carboxylic acid)