NP-MRD: Showing NP-Card for (-)-acetodalmanol A (NP0009849)

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Record Information

Version

2.0

Created at

2021-01-05 19:34:16 UTC

Updated at

2021-07-15 17:04:25 UTC

NP-MRD ID

NP0009849

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-acetodalmanol A

Provided By

NPAtlas

Description

(17R,18S)-13,15,18-trihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]Icosa-1,4,6,9,12,15,19-heptaene-3,11-dione belongs to the class of organic compounds known as isoflavonoids. These are natural products derived from 3-phenylchromen-4-one. (-)-acetodalmanol A is found in Daldinia and Daldinia eschscholtzii. Based on a literature review very few articles have been published on (17R,18S)-13,15,18-trihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]Icosa-1,4,6,9,12,15,19-heptaene-3,11-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106533D          

 45 49  0  0  0  0            999 V2000
    5.2483   -0.3021   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    0.1594    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    0.5768    1.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    0.1950    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -0.1956   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -0.6400   -1.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438   -0.1217   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1240    0.7357    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    0.6645    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    1.0336    2.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    1.1773    2.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    1.5482    3.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    1.2232    2.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    0.8345    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.8867    1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    0.5334    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0528   -0.2734   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -0.6906   -2.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    0.0746   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -0.0123   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END

     RDKit          3D

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    4.4434    0.1594    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    0.5768    1.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9438   -0.1217   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242106533D          

 45 49  0  0  0  0            999 V2000
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    4.4434    0.1594    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 41  1  0  0  0  0
 28 42  1  6  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009849

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(=C1/C(O[H])=C2C(=O)C([H])=C3OC4=C([H])C([H])=C([H])C(=O)C4=C4C3=C2C(=C1O[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O7/c1-7-13-18-16(22(28)14(8(2)23)21(13)27)10(25)6-12-17(18)19(20(7)26)15-9(24)4-3-5-11(15)29-12/h3-7,20,23,26-28H,1-2H3/b14-8-/t7-,20+/m1/s1

> <INCHI_KEY>
CPCSDKBGBORODJ-GLEHDBDLSA-N

> <FORMULA>
C22H16O7

> <MOLECULAR_WEIGHT>
392.363

> <EXACT_MASS>
392.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.6556743959003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14Z,17R,18S)-13,15,18-trihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.7039657616666668

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.159495818154197

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.594367161623645

> <JCHEM_PKA_STRONGEST_BASIC>
2.938315735454117

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
111.42349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(14Z,17R,18S)-13,15,18-trihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
    5.2483   -0.3021   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    0.1594    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    0.5768    1.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    0.1950    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -0.1956   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -0.6400   -1.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438   -0.1217   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    0.3335    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    0.7357    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    0.6645    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    1.0336    2.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    1.1773    2.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    1.5482    3.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    1.2232    2.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    0.8345    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.8867    1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    0.5334    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225    0.6313    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9776    0.2724    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315   -0.1799   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528   -0.2734   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -0.6906   -2.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    0.0746   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -0.0123   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424    0.3766    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -0.4667   -1.6789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4161    0.5312   -2.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628   -0.6467   -1.6517 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6235   -2.1470   -1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -0.2398   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057   -1.3562   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    0.2822   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419    1.3271    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -0.9301   -2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391    1.3737    3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    1.5808    3.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424    0.9954    1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0648    0.3418    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0390   -0.4783   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -1.4645   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    0.1402   -3.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -0.2148   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -2.4428   -2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   -2.3660   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -2.6608   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 10  4  1  0
 25 15  1  0
 28  7  1  0
 25  8  2  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
 11 35  1  0
 14 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 26 40  1  6
 27 41  1  0
 28 42  1  6
 29 43  1  0
 29 44  1  0
 29 45  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       5.248  -0.302  -0.649  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.443   0.159   0.495  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.167   0.577   1.623  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.137   0.195   0.502  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.342  -0.196  -0.561  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.012  -0.640  -1.676  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.944  -0.122  -0.458  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.348   0.334   0.675  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.124   0.736   1.770  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.495   0.665   1.677  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.326   1.034   2.691  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.475   1.177   2.887  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.132   1.548   3.899  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.902   1.223   2.922  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.673   0.835   1.853  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.977   0.887   1.896  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.752   0.533   0.903  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.122   0.631   1.063  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.978   0.272   0.047  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.431  -0.180  -1.116  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.053  -0.273  -1.263  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.631  -0.691  -2.342  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.167   0.075  -0.274  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.781  -0.012  -0.400  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.042   0.377   0.694  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.235  -0.467  -1.679  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.416   0.531  -2.679  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.263  -0.647  -1.652  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.624  -2.147  -1.685  0.00  0.00           C+0
HETATM   30  H   UNK     0       6.351  -0.240  -0.411  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.006  -1.356  -0.858  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.082   0.282  -1.577  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.842   1.327   1.573  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.563  -0.930  -2.500  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.139   1.374   3.560  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.360   1.581   3.834  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.542   0.995   2.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.065   0.342   0.152  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.039  -0.478  -1.953  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.596  -1.464  -2.018  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.006   0.140  -3.491  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.767  -0.215  -2.535  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.758  -2.443  -2.723  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.456  -2.366  -0.999  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.275  -2.661  -1.218  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   33                                                       
CONECT    4    2    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   34                                                       
CONECT    7    5    8   28                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11    4                                                  
CONECT   11   10   35                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   36                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   37                                                  
CONECT   19   18   20   38                                                  
CONECT   20   19   21   39                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   17                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   15    8                                                  
CONECT   26   24   27   28   40                                             
CONECT   27   26   41                                                       
CONECT   28   26   29    7   42                                             
CONECT   29   28   43   44   45                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    6                                                            
CONECT   35   11                                                            
CONECT   36   14                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
CONECT   42   28                                                            
CONECT   43   29                                                            
CONECT   44   29                                                            
CONECT   45   29                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

RDKit          3D

45 49  0  0  0  0  0  0  0  0999 V2000
    5.2483   -0.3021   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    0.1594    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    0.5768    1.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    0.1950    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -0.1956   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -0.6400   -1.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438   -0.1217   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    0.3335    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    0.7357    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    0.6645    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    1.0336    2.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    1.1773    2.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    1.5482    3.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    1.2232    2.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    0.8345    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.8867    1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1225    0.6313    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9776    0.2724    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315   -0.1799   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7810   -0.0123   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4161    0.5312   -2.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628   -0.6467   -1.6517 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6235   -2.1470   -1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -0.2398   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057   -1.3562   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    0.2822   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419    1.3271    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -0.9301   -2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391    1.3737    3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    1.5808    3.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424    0.9954    1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0648    0.3418    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0390   -0.4783   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -1.4645   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    0.1402   -3.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -0.2148   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -2.4428   -2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   -2.3660   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -2.6608   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 10  4  1  0
 25 15  1  0
 28  7  1  0
 25  8  2  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
 11 35  1  0
 14 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 26 40  1  6
 27 41  1  0
 28 42  1  6
 29 43  1  0
 29 44  1  0
 29 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₁₆O₇

Average Mass

392.3630 Da

Monoisotopic Mass

392.08960 Da

IUPAC Name

(14Z,17R,18S)-13,15,18-trihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione

Traditional Name

(14Z,17R,18S)-13,15,18-trihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H](O)C2=C3C(=O)C=CC=C3OC3=CC(=O)C4=C(O)C(=C(C)O)C(O)=C1C4=C23

InChI Identifier

InChI=1S/C22H16O7/c1-7-13-18-16(22(28)14(8(2)23)21(13)27)10(25)6-12-17(18)19(20(7)26)15-9(24)4-3-5-11(15)29-12/h3-7,20,23,26-28H,1-2H3/t7-,20+/m1/s1

InChI Key

CPCSDKBGBORODJ-GLEHDBDLSA-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
Daldinia	NPAtlas	21434637
Daldinia eschscholtzii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoids. These are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Not Available

Direct Parent

Isoflavonoids

Alternative Parents

Substituents

Isoflavonoid
Xanthene
Naphthopyran
Dibenzopyran
1-naphthol
2-naphthol
1-benzopyran
Naphthalene
Benzopyran
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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
logP	0.62	ALOGPS
logP	-0.7	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	5.59	ChemAxon
pKa (Strongest Basic)	2.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	111.42 m³·mol⁻¹	ChemAxon
Polarizability	39.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013233

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586766

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-acetodalmanol A (NP0009849)

MOL for NP0009849 ((-)-acetodalmanol A)

3D MOL for NP0009849 ((-)-acetodalmanol A)

3D SDF for NP0009849 ((-)-acetodalmanol A)

3D-SDF for NP0009849 ((-)-acetodalmanol A)

PDB for NP0009849 ((-)-acetodalmanol A)

3D PDB for NP0009849 ((-)-acetodalmanol A)

SMILES for NP0009849 ((-)-acetodalmanol A)

INCHI for NP0009849 ((-)-acetodalmanol A)

Structure for NP0009849 ((-)-acetodalmanol A)

3D Structure for NP0009849 ((-)-acetodalmanol A)