NP-MRD: Showing NP-Card for oblongolide U (NP0038740)

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Record Information

Version

2.0

Created at

2021-06-20 21:20:48 UTC

Updated at

2021-06-30 00:11:41 UTC

NP-MRD ID

NP0038740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oblongolide U

Provided By

JEOL Database JEOL Logo

Description

(2S,4aR,6aR,8S,10aS,10bR)-2,4a-dihydroxy-2,8,10b-trimethyl-1H,2H,4H,4aH,6aH,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-1-one belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. oblongolide U is found in Phomopsis sp. XZ-26. oblongolide U was first documented in 2009 (Lin, T., et al.). Based on a literature review very few articles have been published on (2S,4aR,6aR,8S,10aS,10bR)-2,4a-dihydroxy-2,8,10b-trimethyl-1H,2H,4H,4aH,6aH,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123203D          

 44 46  0  0  0  0            999 V2000
   -3.7970   -2.9710    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -2.6325    0.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7976   -2.7720   -0.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3319   -2.3494   -0.6531 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5571   -0.8557    1.3584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2546    0.4786    1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1610    0.5020   -3.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3746   -1.1197    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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M  END

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
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   -2.3093   -2.6325    0.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2546    0.4786    1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2930    1.1822    0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123203D          

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M  END
> <DATABASE_ID>
NP0038740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(OC([H])([H])[C@@]2(O[H])C([H])=C([H])[C@@]3([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@]2(C1=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O4/c1-10-4-5-12-11(8-10)6-7-16(19)9-20-15(3,18)13(17)14(12,16)2/h6-7,10-12,18-19H,4-5,8-9H2,1-3H3/t10-,11-,12-,14-,15-,16-/m0/s1

> <INCHI_KEY>
PKKIVBLVDYERIF-DNHGYJIUSA-N

> <FORMULA>
C16H24O4

> <MOLECULAR_WEIGHT>
280.364

> <EXACT_MASS>
280.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.331189785533684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4aR,6aR,8S,10aS,10bR)-2,4a-dihydroxy-2,8,10b-trimethyl-1H,2H,4H,4aH,6aH,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-1-one

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.3917792280000008

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.054289673210288

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.525722220444226

> <JCHEM_PKA_STRONGEST_BASIC>
-3.656974534409862

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
75.9976

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,6aR,8S,10aS,10bR)-2,4a-dihydroxy-2,8,10b-trimethyl-4H,6aH,7H,8H,9H,10H,10aH-naphtho[2,1-c]pyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.7970   -2.9710    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -2.6325    0.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7976   -2.7720   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -2.3494   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -0.9161   -0.1300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5571   -0.8557    1.3584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2546    0.4786    1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    1.3801    1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    1.1822    0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6386    1.6336    0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    2.1240   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    2.0241   -2.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    0.7353   -2.7408 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0416    0.7673   -4.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610    0.5020   -3.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -0.3946   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -1.3559   -2.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -0.3212   -0.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3746   -1.1197    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -1.2241    1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -2.2811    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -3.9877    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -2.9124    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -3.3548    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   -2.1595   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056   -3.8110   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -2.4212   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -3.0586   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -0.2873   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -1.6038    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    0.6922    2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    2.3153    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    2.0079   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    1.9420   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    3.1677   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    0.9489   -3.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    1.5750   -4.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -0.1685   -4.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    0.2884   -4.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.0123    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -0.7863    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -2.1890    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -1.1874    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.4868    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  5  4  1  0
  5  6  1  0
 18  9  1  0
  3  2  1  0
  5 18  1  0
  6  7  1  0
  8  9  1  0
  3  4  1  0
 18 16  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 16  1  0
  2  1  1  0
 13 15  1  6
  2 20  1  0
 13 14  1  0
  6 30  1  1
 18 19  1  1
 20  6  1  0
  9 10  1  1
  5 29  1  6
 16 17  2  0
  3 25  1  0
  3 26  1  0
  2 24  1  1
 20 43  1  0
 20 44  1  0
  4 27  1  0
  4 28  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  8 32  1  0
  7 31  1  0
 11 34  1  0
 11 35  1  0
 15 39  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 10 33  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.797  -2.971   1.005  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.309  -2.632   0.927  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.798  -2.772  -0.513  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.332  -2.349  -0.653  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.123  -0.916  -0.130  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.557  -0.856   1.358  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.255   0.479   1.988  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.575   1.380   1.441  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.293   1.182   0.126  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.639   1.634   0.343  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.647   2.124  -0.915  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.337   2.024  -2.163  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.198   0.735  -2.741  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.042   0.767  -4.020  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.161   0.502  -3.080  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.710  -0.395  -1.812  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.345  -1.356  -2.261  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.311  -0.321  -0.327  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.375  -1.120   0.472  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.044  -1.224   1.483  0.00  0.00           C+0
HETATM   21  H   UNK     0      -4.395  -2.281   0.400  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.983  -3.988   0.643  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.155  -2.912   2.038  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.768  -3.355   1.553  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.411  -2.159  -1.186  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.906  -3.811  -0.847  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.055  -2.421  -1.710  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.297  -3.059  -0.104  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.820  -0.287  -0.702  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.009  -1.604   1.931  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.701   0.692   2.958  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.760   2.315   1.966  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.962   2.008  -0.497  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.425   1.942  -1.054  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.756   3.168  -0.596  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.098   0.949  -3.793  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.707   1.575  -4.681  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.960  -0.169  -4.584  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.203   0.288  -4.027  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.254  -1.012   1.554  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.389  -0.786   0.223  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.340  -2.189   0.240  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.351  -1.187   2.536  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.659  -0.487   0.950  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    3    1   20   24                                             
CONECT    3    2    4   25   26                                             
CONECT    4    5    3   27   28                                             
CONECT    5    4    6   18   29                                             
CONECT    6    5    7   30   20                                             
CONECT    7    8    6   31                                                  
CONECT    8    7    9   32                                                  
CONECT    9   18    8   11   10                                             
CONECT   10    9   33                                                       
CONECT   11    9   12   34   35                                             
CONECT   12   11   13                                                       
CONECT   13   12   16   15   14                                             
CONECT   14   13   36   37   38                                             
CONECT   15   13   39                                                       
CONECT   16   18   13   17                                                  
CONECT   17   16                                                            
CONECT   18    9    5   16   19                                             
CONECT   19   18   40   41   42                                             
CONECT   20    2    6   43   44                                             
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    2                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

RDKit          3D

44 46  0  0  0  0  0  0  0  0999 V2000
   -3.7970   -2.9710    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -2.6325    0.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7976   -2.7720   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -2.3494   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -0.9161   -0.1300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5571   -0.8557    1.3584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2546    0.4786    1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    1.3801    1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    1.1822    0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6386    1.6336    0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    2.1240   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    2.0241   -2.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    0.7353   -2.7408 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0416    0.7673   -4.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610    0.5020   -3.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -0.3946   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -1.3559   -2.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -0.3212   -0.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3746   -1.1197    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -1.2241    1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -2.2811    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -3.9877    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -2.9124    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -3.3548    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   -2.1595   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056   -3.8110   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -2.4212   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -3.0586   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -0.2873   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -1.6038    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    0.6922    2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    2.3153    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    2.0079   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    1.9420   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    3.1677   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    0.9489   -3.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    1.5750   -4.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -0.1685   -4.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    0.2884   -4.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.0123    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -0.7863    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -2.1890    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -1.1874    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.4868    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  5  4  1  0
  5  6  1  0
 18  9  1  0
  3  2  1  0
  5 18  1  0
  6  7  1  0
  8  9  1  0
  3  4  1  0
 18 16  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 16  1  0
  2  1  1  0
 13 15  1  6
  2 20  1  0
 13 14  1  0
  6 30  1  1
 18 19  1  1
 20  6  1  0
  9 10  1  1
  5 29  1  6
 16 17  2  0
  3 25  1  0
  3 26  1  0
  2 24  1  1
 20 43  1  0
 20 44  1  0
  4 27  1  0
  4 28  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  8 32  1  0
  7 31  1  0
 11 34  1  0
 11 35  1  0
 15 39  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 19 40  1  0
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 19 42  1  0
 10 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₄O₄

Average Mass

280.3640 Da

Monoisotopic Mass

280.16746 Da

IUPAC Name

(2S,4aR,6aR,8S,10aS,10bR)-2,4a-dihydroxy-2,8,10b-trimethyl-1H,2H,4H,4aH,6aH,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-1-one

Traditional Name

(2S,4aR,6aR,8S,10aS,10bR)-2,4a-dihydroxy-2,8,10b-trimethyl-4H,6aH,7H,8H,9H,10H,10aH-naphtho[2,1-c]pyran-1-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(OC([H])([H])[C@@]2(O[H])C([H])=C([H])[C@@]3([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@]2(C1=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C16H24O4/c1-10-4-5-12-11(8-10)6-7-16(19)9-20-15(3,18)13(17)14(12,16)2/h6-7,10-12,18-19H,4-5,8-9H2,1-3H3/t10-,11-,12-,14-,15-,16-/m0/s1

InChI Key

PKKIVBLVDYERIF-DNHGYJIUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phomopsis sp. XZ-26	JEOL database	Lin, T., et al, EurJ. Org. Chem. 2009, 2975

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
Naphthalene
Acyloin
Pyran
Oxane
Tertiary alcohol
Hemiacetal
Ketone
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.78	ALOGPS
logP	2.39	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	10.53	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	76 m³·mol⁻¹	ChemAxon
Polarizability	30.33 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436696

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44471976

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lin, T., et al. (2009). Lin, T., et al, EurJ. Org. Chem. 2009, 2975. Eur. J. Org. Chem..

Showing NP-Card for oblongolide U (NP0038740)

MOL for NP0038740 (oblongolide U)

3D MOL for NP0038740 (oblongolide U)

3D SDF for NP0038740 (oblongolide U)

3D-SDF for NP0038740 (oblongolide U)

PDB for NP0038740 (oblongolide U)

3D PDB for NP0038740 (oblongolide U)

SMILES for NP0038740 (oblongolide U)

INCHI for NP0038740 (oblongolide U)

Structure for NP0038740 (oblongolide U)

3D Structure for NP0038740 (oblongolide U)