NP-MRD: Showing NP-Card for Hypogeamicin C (NP0013092)

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Record Information

Version

2.0

Created at

2021-01-05 22:33:52 UTC

Updated at

2021-07-15 17:13:33 UTC

NP-MRD ID

NP0013092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hypogeamicin C

Provided By

NPAtlas

Description

Hypogeamicin C belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. Hypogeamicin C is found in Nonomuraea. Based on a literature review very few articles have been published on Hypogeamicin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119333D          

 51 53  0  0  0  0            999 V2000
    3.9569   -3.4250   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -2.0658    0.0990 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8490   -2.0340   -0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4255   -0.5830    0.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9360    1.5289   -0.7431 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2513    2.1925   -0.5711 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0486    1.8033    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    1.3910    0.4392 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    1.8230    1.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5224    1.0996   -1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242119333D          

 51 53  0  0  0  0            999 V2000
    3.9569   -3.4250   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -2.0658    0.0990 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.5443   -2.0108   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -3.4617   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625    0.4634    2.1259 H   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
  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
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27  4  1  0  0  0  0
 27 12  1  0  0  0  0
 24 16  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  1  0  0  0
  6 37  1  6  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 13 44  1  0  0  0  0
 17 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@@]3(O[H])[C@]([H])(O[C@]([H])(C([H])([H])C(=O)N([H])[H])C([H])([H])[C@]3(O[H])C(=O)C2=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO8/c1-3-4-13-19(26)17(24)15-11(5-9(27-2)6-12(15)21)16(23)18(19,25)8-10(28-13)7-14(20)22/h5-6,10,13,21,25-26H,3-4,7-8H2,1-2H3,(H2,20,22)/t10-,13-,18+,19+/m1/s1

> <INCHI_KEY>
PEEHMYIBRREDFW-OLNJAIPVSA-N

> <FORMULA>
C19H23NO8

> <MOLECULAR_WEIGHT>
393.392

> <EXACT_MASS>
393.142366705

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.44411998039951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,3S,4aR,10aR)-4a,9,10a-trihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetamide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.2400575416666667

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.810148292937354

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.94800580682898

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0310188079623157

> <JCHEM_POLAR_SURFACE_AREA>
156.38

> <JCHEM_REFRACTIVITY>
95.92319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,3S,4aR,10aR)-4a,9,10a-trihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.9569   -3.4250   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -2.0658    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -2.0340   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -0.5830    0.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0203    0.1534   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    1.5289   -0.7431 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2513    2.1925   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486    1.8033    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    1.3910    0.4392 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    1.8230    1.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.9252    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.0976   -0.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5224    1.0996   -1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    1.4153    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    2.3897    1.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    0.4831    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    0.8035    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375   -0.0774    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3578    0.2629    0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6870    1.5399    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -1.3251   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -1.6885   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -2.9530   -0.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -0.7981   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.1458   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -2.0475   -1.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -0.3522    0.3535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2885   -0.4555    1.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -3.4827    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -4.2099    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.6261   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976   -1.5590    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -1.3764   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -2.4802   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -2.6930    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -0.2509    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    1.8960   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    2.0184   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    3.3065   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    2.1083    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629    0.3907    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    1.7013    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791    3.0122    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    1.9233   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    1.8007    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7862    1.7532    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    1.5248    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911    2.2942    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443   -2.0108   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -3.4617   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625    0.4634    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  1
 27  4  1  0
 27 12  1  0
 24 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  1
  6 37  1  6
  7 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 28 51  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.957  -3.425  -0.013  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.363  -2.066   0.099  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.849  -2.034  -0.032  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.426  -0.583   0.110  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.020   0.153  -0.892  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.936   1.529  -0.743  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.251   2.192  -0.571  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.049   1.803   0.582  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.397   1.391   0.439  0.00  0.00           N+0
HETATM   10  O   UNK     0       3.555   1.823   1.730  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.868   1.925   0.253  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.313   1.098  -0.070  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.522   1.100  -1.469  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.579   1.415   0.562  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.832   2.390   1.295  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.681   0.483   0.306  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.008   0.804   0.527  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.037  -0.077   0.281  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.358   0.263   0.508  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.687   1.540   1.005  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.720  -1.325  -0.203  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.400  -1.688  -0.439  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.192  -2.953  -0.919  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.377  -0.798  -0.190  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.976  -1.146  -0.430  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.717  -2.047  -1.244  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.003  -0.352   0.354  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.289  -0.456   1.728  0.00  0.00           O+0
HETATM   29  H   UNK     0       4.906  -3.483   0.593  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.279  -4.210   0.401  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.236  -3.626  -1.073  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.598  -1.559   1.065  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.773  -1.376  -0.687  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.552  -2.480  -1.005  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.438  -2.693   0.755  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.962  -0.251   1.058  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.535   1.896  -1.739  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.819   2.018  -1.538  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.063   3.307  -0.608  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.115   2.108   0.220  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.663   0.391   0.550  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.281   1.701   1.267  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.679   3.012   0.167  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.016   1.923  -1.704  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.189   1.801   0.910  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.786   1.753   0.868  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.496   1.525   2.106  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.091   2.294   0.469  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.544  -2.011  -0.394  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.392  -3.462  -1.159  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.363   0.463   2.126  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4   34   35                                             
CONECT    4    3    5   27   36                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   11   37                                             
CONECT    7    6    8   38   39                                             
CONECT    8    7    9   10                                                  
CONECT    9    8   40   41                                                  
CONECT   10    8                                                            
CONECT   11    6   12   42   43                                             
CONECT   12   11   13   14   27                                             
CONECT   13   12   44                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18   45                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   46   47   48                                             
CONECT   21   18   22   49                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   50                                                       
CONECT   24   22   25   16                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28    4   12                                             
CONECT   28   27   51                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   13                                                            
CONECT   45   17                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   23                                                            
CONECT   51   28                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
    3.9569   -3.4250   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -2.0658    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -2.0340   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -0.5830    0.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0203    0.1534   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    1.5289   -0.7431 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2513    2.1925   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486    1.8033    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    1.3910    0.4392 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    1.8230    1.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.9252    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.0976   -0.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5224    1.0996   -1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    1.4153    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    2.3897    1.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    0.4831    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    0.8035    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375   -0.0774    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3578    0.2629    0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6870    1.5399    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -1.3251   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -1.6885   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -2.9530   -0.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -0.7981   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.1458   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -2.0475   -1.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -0.3522    0.3535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2885   -0.4555    1.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -3.4827    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -4.2099    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.6261   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976   -1.5590    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -1.3764   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -2.4802   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -2.6930    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -0.2509    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    1.8960   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    2.0184   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    3.3065   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    2.1083    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629    0.3907    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    1.7013    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791    3.0122    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    1.9233   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    1.8007    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7862    1.7532    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    1.5248    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911    2.2942    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443   -2.0108   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -3.4617   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625    0.4634    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  1
 27  4  1  0
 27 12  1  0
 24 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  1
  6 37  1  6
  7 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 28 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(1R,3S,4AR,10ar)-4a,9,10a-trihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]ethanimidate	Generator

Chemical Formula

C₁₉H₂₃NO₈

Average Mass

393.3920 Da

Monoisotopic Mass

393.14237 Da

IUPAC Name

2-[(1R,3S,4aR,10aR)-4a,9,10a-trihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetamide

Traditional Name

2-[(1R,3S,4aR,10aR)-4a,9,10a-trihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetamide

CAS Registry Number

Not Available

SMILES

CCC[C@H]1O[C@H](CC(N)=O)C[C@]2(O)C(=O)C3=CC(OC)=CC(O)=C3C(=O)[C@@]12O

InChI Identifier

InChI=1S/C19H23NO8/c1-3-4-13-19(26)17(24)15-11(5-9(27-2)6-12(15)21)16(23)18(19,25)8-10(28-13)7-14(20)22/h5-6,10,13,21,25-26H,3-4,7-8H2,1-2H3,(H2,20,22)/t10-,13-,18+,19+/m1/s1

InChI Key

PEEHMYIBRREDFW-OLNJAIPVSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Nonomuraea	NPAtlas	25046128

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranone glycosides

Alternative Parents

Substituents

Naphthopyranone glycoside
Naphthoquinone
C-glycosyl compound
Glycosyl compound
Naphthalene
Tetralin
Anisole
Aryl alkyl ketone
Aryl ketone
Quinone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monosaccharide
Oxane
Benzenoid
Pyran
Tertiary alcohol
Vinylogous acid
Primary carboxylic acid amide
Carboxamide group
Ketone
1,2-diol
Polyol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Alcohol
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
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
logP	0.35	ALOGPS
logP	0.24	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.95	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	156.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.92 m³·mol⁻¹	ChemAxon
Polarizability	39.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008291

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58113341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118712553

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hypogeamicin C (NP0013092)

MOL for NP0013092 (Hypogeamicin C)

3D MOL for NP0013092 (Hypogeamicin C)

3D SDF for NP0013092 (Hypogeamicin C)

3D-SDF for NP0013092 (Hypogeamicin C)

PDB for NP0013092 (Hypogeamicin C)

3D PDB for NP0013092 (Hypogeamicin C)

SMILES for NP0013092 (Hypogeamicin C)

INCHI for NP0013092 (Hypogeamicin C)

Structure for NP0013092 (Hypogeamicin C)

3D Structure for NP0013092 (Hypogeamicin C)