NP-MRD: Showing NP-Card for acetyl blancoxanthone (NP0027923)

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Record Information

Version

2.0

Created at

2021-06-19 19:56:52 UTC

Updated at

2021-06-29 23:54:22 UTC

NP-MRD ID

NP0027923

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acetyl blancoxanthone

Provided By

JEOL Database JEOL Logo

Description

acetyl blancoxanthone is found in Calophyllum blancoi. acetyl blancoxanthone was first documented in 2005 (Shen, Y.-C., et al.). Based on a literature review very few articles have been published on 5-hydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxo-2,6-dihydro-1,11-dioxatetracen-10-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121563D          

 55 58  0  0  0  0            999 V2000
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    0.3762   -1.6957   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5304    0.1051    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    0.6026    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    1.9856    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    2.9017    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    4.2435    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    2.4461   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    3.4001   -0.4516 C   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


  Mrv1652306192121563D          

 55 58  0  0  0  0            999 V2000
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   -2.1625   -2.1913   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -3.4415   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -2.4288    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    4.7505   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    4.7896   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559    3.8355   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028    1.3777   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -2.8153    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -2.6048   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -2.5349    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734    3.5020    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053    1.8993    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -0.5343   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759   -0.5492    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -1.8096    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994   -0.0296    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    0.3102    3.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -1.3097    3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0  0  0  0
 14 12  1  0  0  0  0
  9  8  2  0  0  0  0
 11 25  2  0  0  0  0
  7 31  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 14 23  2  0  0  0  0
 12 13  2  0  0  0  0
  7  6  2  0  0  0  0
 18 19  1  0  0  0  0
 23 18  1  0  0  0  0
  9 10  1  0  0  0  0
  6 25  1  0  0  0  0
 28 29  1  6  0  0  0
 18 17  2  0  0  0  0
 28 30  1  0  0  0  0
  6  3  1  0  0  0  0
 17 16  1  0  0  0  0
  3  2  1  6  0  0  0
 11  9  1  0  0  0  0
  2  1  2  3  0  0  0
 16 15  2  0  0  0  0
  3  4  1  0  0  0  0
 15 14  1  0  0  0  0
  3  5  1  0  0  0  0
  7  8  1  0  0  0  0
 19 20  1  0  0  0  0
 11 12  1  0  0  0  0
 20 21  1  0  0  0  0
 25 24  1  0  0  0  0
 20 22  2  0  0  0  0
 17 44  1  0  0  0  0
 16 43  1  0  0  0  0
 15 42  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 10 41  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
  2 34  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027923

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C([H])=C([H])C(OC2=C(C2=C1C(=O)C1=C(O2)C(OC(=O)C([H])([H])[H])=C([H])C([H])=C1[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O6/c1-7-24(3,4)18-22-15(11-12-25(5,6)31-22)20(28)17-19(27)14-9-8-10-16(29-13(2)26)21(14)30-23(17)18/h7-12,28H,1H2,2-6H3

> <INCHI_KEY>
QWXXUZAEBMQQBV-UHFFFAOYSA-N

> <FORMULA>
C25H24O6

> <MOLECULAR_WEIGHT>
420.461

> <EXACT_MASS>
420.157288493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.917761890576074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxo-2,6-dihydro-1,11-dioxatetracen-10-yl acetate

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.4995962243333345

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.202279461621934

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7887787357570075

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
117.63400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxo-1,11-dioxatetracen-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.4804   -2.3869   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -1.6957   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963   -1.4167   -0.0230 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7477   -1.8042    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -2.4120    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    0.1051    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    0.6026    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    1.9856    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    2.9017    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    4.2435    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    2.4461   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    3.4001   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    4.6072   -0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    2.8600   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    3.7125   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    3.1775   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.7991   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    0.9686   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753   -0.4084   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -0.8085    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -2.2889    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729   -0.0987    1.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    1.4847   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    0.6045   -0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    1.0743   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    2.4488    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163    1.5614    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835    0.1039    1.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1190   -0.7395    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   -0.2475    2.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928   -0.3050    0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -2.8484   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -2.5120   -2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -1.2855   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -1.2872    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -1.5609    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -2.8795    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.1913   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -3.4415   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -2.4288    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    4.7505   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    4.7896   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559    3.8355   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028    1.3777   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -2.8153    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -2.6048   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -2.5349    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734    3.5020    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053    1.8993    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -0.5343   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759   -0.5492    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -1.8096    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994   -0.0296    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    0.3102    3.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -1.3097    3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 14 12  1  0
  9  8  2  0
 11 25  2  0
  7 31  1  0
  8 26  1  0
 26 27  2  0
 27 28  1  0
 28 31  1  0
 14 23  2  0
 12 13  2  0
  7  6  2  0
 18 19  1  0
 23 18  1  0
  9 10  1  0
  6 25  1  0
 28 29  1  6
 18 17  2  0
 28 30  1  0
  6  3  1  0
 17 16  1  0
  3  2  1  6
 11  9  1  0
  2  1  2  3
 16 15  2  0
  3  4  1  0
 15 14  1  0
  3  5  1  0
  7  8  1  0
 19 20  1  0
 11 12  1  0
 20 21  1  0
 25 24  1  0
 20 22  2  0
 17 44  1  0
 16 43  1  0
 15 42  1  0
 26 48  1  0
 27 49  1  0
 10 41  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
  2 34  1  0
  1 32  1  0
  1 33  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.480  -2.387  -1.740  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.376  -1.696  -1.423  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.196  -1.417  -0.023  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.748  -1.804   1.144  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.383  -2.412   0.063  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.530   0.105   0.106  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.810   0.603   0.473  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.087   1.986   0.509  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.078   2.902   0.197  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.382   4.244   0.225  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.203   2.446  -0.124  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.274   3.400  -0.452  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.054   4.607  -0.474  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.600   2.860  -0.747  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.666   3.712  -1.064  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.926   3.178  -1.332  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.121   1.799  -1.266  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.048   0.969  -0.928  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.275  -0.408  -0.864  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.660  -0.809   0.409  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.901  -2.289   0.412  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.773  -0.099   1.400  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.771   1.485  -0.693  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.756   0.605  -0.427  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.485   1.074  -0.153  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.430   2.449   0.852  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.316   1.561   1.308  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.983   0.104   1.458  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.119  -0.740   0.866  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.800  -0.248   2.939  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.793  -0.305   0.761  0.00  0.00           O+0
HETATM   32  H   UNK     0       2.112  -2.848  -0.992  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.770  -2.512  -2.779  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.209  -1.286  -2.248  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.711  -1.287   1.109  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.289  -1.561   2.110  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.963  -2.880   1.149  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.163  -2.191  -0.676  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.051  -3.442  -0.130  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.833  -2.429   1.062  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.575   4.750  -0.022  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.515   4.790  -1.102  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.756   3.836  -1.580  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.103   1.378  -1.462  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.961  -2.815   0.586  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.342  -2.605  -0.538  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.612  -2.535   1.205  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.673   3.502   0.760  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.305   1.899   1.605  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.241  -0.534  -0.204  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.076  -0.549   1.365  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.895  -1.810   0.950  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.699  -0.030   3.526  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.963   0.310   3.376  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.557  -1.310   3.060  0.00  0.00           H+0
CONECT    1    2   32   33                                                  
CONECT    2    3    1   34                                                  
CONECT    3    6    2    4    5                                             
CONECT    4    3   35   36   37                                             
CONECT    5    3   38   39   40                                             
CONECT    6    7   25    3                                                  
CONECT    7   31    6    8                                                  
CONECT    8    9   26    7                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   41                                                       
CONECT   11   25    9   12                                                  
CONECT   12   14   13   11                                                  
CONECT   13   12                                                            
CONECT   14   12   23   15                                                  
CONECT   15   16   14   42                                                  
CONECT   16   17   15   43                                                  
CONECT   17   18   16   44                                                  
CONECT   18   19   23   17                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   45   46   47                                             
CONECT   22   20                                                            
CONECT   23   24   14   18                                                  
CONECT   24   23   25                                                       
CONECT   25   11    6   24                                                  
CONECT   26    8   27   48                                                  
CONECT   27   26   28   49                                                  
CONECT   28   27   31   29   30                                             
CONECT   29   28   50   51   52                                             
CONECT   30   28   53   54   55                                             
CONECT   31    7   28                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41   10                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   29                                                            
CONECT   51   29                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   30                                                            
CONECT   55   30                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

RDKit          3D

55 58  0  0  0  0  0  0  0  0999 V2000
    1.4804   -2.3869   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -1.6957   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963   -1.4167   -0.0230 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7477   -1.8042    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -2.4120    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    0.1051    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    0.6026    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    1.9856    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    2.9017    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    4.2435    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    2.4461   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    3.4001   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    4.6072   -0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    2.8600   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    3.7125   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    3.1775   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.7991   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    0.9686   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753   -0.4084   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -0.8085    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -2.2889    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729   -0.0987    1.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    1.4847   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    0.6045   -0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    1.0743   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    2.4488    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163    1.5614    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835    0.1039    1.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1190   -0.7395    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   -0.2475    2.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928   -0.3050    0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -2.8484   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -2.5120   -2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -1.2855   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -1.2872    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -1.5609    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -2.8795    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.1913   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -3.4415   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -2.4288    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    4.7505   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    4.7896   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559    3.8355   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028    1.3777   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -2.8153    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -2.6048   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -2.5349    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734    3.5020    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053    1.8993    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -0.5343   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759   -0.5492    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -1.8096    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994   -0.0296    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    0.3102    3.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -1.3097    3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 14 12  1  0
  9  8  2  0
 11 25  2  0
  7 31  1  0
  8 26  1  0
 26 27  2  0
 27 28  1  0
 28 31  1  0
 14 23  2  0
 12 13  2  0
  7  6  2  0
 18 19  1  0
 23 18  1  0
  9 10  1  0
  6 25  1  0
 28 29  1  6
 18 17  2  0
 28 30  1  0
  6  3  1  0
 17 16  1  0
  3  2  1  6
 11  9  1  0
  2  1  2  3
 16 15  2  0
  3  4  1  0
 15 14  1  0
  3  5  1  0
  7  8  1  0
 19 20  1  0
 11 12  1  0
 20 21  1  0
 25 24  1  0
 20 22  2  0
 17 44  1  0
 16 43  1  0
 15 42  1  0
 26 48  1  0
 27 49  1  0
 10 41  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
  2 34  1  0
  1 32  1  0
  1 33  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
5-Hydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxo-2,6-dihydro-1,11-dioxatetracen-10-yl acetic acid	Generator

Chemical Formula

C₂₅H₂₄O₆

Average Mass

420.4610 Da

Monoisotopic Mass

420.15729 Da

IUPAC Name

5-hydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxo-2,6-dihydro-1,11-dioxatetracen-10-yl acetate

Traditional Name

5-hydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxo-1,11-dioxatetracen-10-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C([H])=C([H])C(OC2=C(C2=C1C(=O)C1=C(O2)C(OC(=O)C([H])([H])[H])=C([H])C([H])=C1[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H24O6/c1-7-24(3,4)18-22-15(11-12-25(5,6)31-22)20(28)17-19(27)14-9-8-10-16(29-13(2)26)21(14)30-23(17)18/h7-12,28H,1H2,2-6H3

InChI Key

QWXXUZAEBMQQBV-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Calophyllum blancoi	JEOL database	Shen, Y.-C., et al, Chem. Pharm. Bull. 53, 244 (2005)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
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	4.88	ALOGPS
logP	5.5	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	8.2	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.63 m³·mol⁻¹	ChemAxon
Polarizability	44.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

C00031562

Chemspider ID

9661767

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11486950

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shen, Y.-C., et al. (2005). Shen, Y.-C., et al, Chem. Pharm. Bull. 53, 244 (2005). Chem. Pharm. Bull..

Showing NP-Card for acetyl blancoxanthone (NP0027923)

MOL for NP0027923 (acetyl blancoxanthone)

3D MOL for NP0027923 (acetyl blancoxanthone)

3D SDF for NP0027923 (acetyl blancoxanthone)

3D-SDF for NP0027923 (acetyl blancoxanthone)

PDB for NP0027923 (acetyl blancoxanthone)

3D PDB for NP0027923 (acetyl blancoxanthone)

SMILES for NP0027923 (acetyl blancoxanthone)

INCHI for NP0027923 (acetyl blancoxanthone)

Structure for NP0027923 (acetyl blancoxanthone)

3D Structure for NP0027923 (acetyl blancoxanthone)