NP-MRD: Showing NP-Card for 3-hydroxyblancoxanthone (NP0027924)

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Record Information

Version

2.0

Created at

2021-06-19 19:56:54 UTC

Updated at

2021-06-29 23:54:22 UTC

NP-MRD ID

NP0027924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxyblancoxanthone

Provided By

JEOL Database JEOL Logo

Description

5,9,10-Trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-2,6-dihydro-1,11-dioxatetracen-6-one is also known as 3-hydroxyblancoxanthone. 3-hydroxyblancoxanthone is found in Calophyllum blancoi, Calophyllum soulattri, Cratoxylum cochinchinense, Cratoxylum maingayi, Garcinia benthamiana, Garcinia bracteata and Maclura cochinchinensis. 3-hydroxyblancoxanthone was first documented in 2005 (Shen, Y.-C., et al.). Based on a literature review very few articles have been published on 5,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-2,6-dihydro-1,11-dioxatetracen-6-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121563D          

 51 54  0  0  0  0            999 V2000
    1.3670    0.0853    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    0.1455    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    0.3647    0.1593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6172   -1.0783   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    0.9013    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.3859   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    1.1303   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    2.0788   -3.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    3.3085   -3.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    4.2107   -4.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    3.5985   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    4.8973   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    5.7355   -2.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    5.1499   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    6.3676    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    6.5817    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    5.5791    2.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    5.7883    3.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463    4.3712    2.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    3.4250    3.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    4.1472    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    2.9381    0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    2.6622   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.7803   -4.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    0.5523   -5.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -0.5251   -3.9553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1213   -1.5629   -4.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -1.2073   -4.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -0.0481   -2.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    0.1844    2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   -0.0990    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -0.0083    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -1.1208   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5698    0.1877    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    5.0193   -3.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080    7.1464   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3959   -0.4905   -3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -1.6599   -4.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -1.9913   -3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3  0  0  0
 16 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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  2 32  1  0  0  0  0
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  4 33  1  0  0  0  0
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  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
 18 42  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
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    2.6653    6.5817    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    5.5791    2.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    5.7883    3.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6364    3.4250    3.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    4.1472    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    2.9381    0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    2.6622   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.7803   -4.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192121563D          

 51 54  0  0  0  0            999 V2000
    1.3670    0.0853    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    0.1455    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3225    0.9013    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4314    1.1303   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    2.0788   -3.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    3.3085   -3.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    4.2107   -4.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    3.5985   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7426    5.1499   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4731    0.3088   -6.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -1.1106   -4.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -2.0177   -5.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -2.3620   -3.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -0.4905   -3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -1.6599   -4.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -1.9913   -3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 14 12  1  0  0  0  0
  9  8  2  0  0  0  0
 11 23  2  0  0  0  0
  7 29  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  0  0  0  0
 14 21  2  0  0  0  0
 12 13  2  0  0  0  0
  7  6  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
  9 10  1  0  0  0  0
  6 23  1  0  0  0  0
 26 27  1  6  0  0  0
 19 17  2  0  0  0  0
 26 28  1  0  0  0  0
  6  3  1  0  0  0  0
 17 16  1  0  0  0  0
  3  2  1  1  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
 17 18  1  0  0  0  0
 16 41  1  0  0  0  0
 15 40  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 20 43  1  0  0  0  0
 10 39  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
  2 32  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C2=C(C([H])=C1[H])C(=O)C1=C(O2)C(=C2OC(C([H])=C([H])C2=C1O[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3

> <INCHI_KEY>
XRVLGJCHUWXTDX-UHFFFAOYSA-N

> <FORMULA>
C23H22O6

> <MOLECULAR_WEIGHT>
394.423

> <EXACT_MASS>
394.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88079771854734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-2,6-dihydro-1,11-dioxatetracen-6-one

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.285204606666667

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.32952285005293

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.462035142125348

> <JCHEM_PKA_STRONGEST_BASIC>
-3.789031279609756

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
110.46340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
macluraxanthone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.3670    0.0853    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    0.1455    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    0.3647    0.1593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6172   -1.0783   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    0.9013    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.3859   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    1.1303   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    2.0788   -3.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    3.3085   -3.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    4.2107   -4.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    3.5985   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    4.8973   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    5.7355   -2.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    5.1499   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    6.3676    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    6.5817    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    5.5791    2.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    5.7883    3.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463    4.3712    2.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    3.4250    3.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    4.1472    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    2.9381    0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    2.6622   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.7803   -4.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    0.5523   -5.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -0.5251   -3.9553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1213   -1.5629   -4.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -1.2073   -4.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -0.0481   -2.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    0.1844    2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   -0.0990    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -0.0083    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -1.1208   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652   -1.5246   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -1.7391    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    1.8455    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    1.0781    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    0.1877    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    5.0193   -3.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080    7.1464   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    7.5196    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    4.9653    4.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    2.6459    2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    2.5480   -5.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    0.3088   -6.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -1.1106   -4.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -2.0177   -5.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -2.3620   -3.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -0.4905   -3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -1.6599   -4.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -1.9913   -3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 23 22  1  0
 22 21  1  0
 14 12  1  0
  9  8  2  0
 11 23  2  0
  7 29  1  0
  8 24  1  0
 24 25  2  0
 25 26  1  0
 26 29  1  0
 14 21  2  0
 12 13  2  0
  7  6  2  0
 19 20  1  0
 21 19  1  0
  9 10  1  0
  6 23  1  0
 26 27  1  6
 19 17  2  0
 26 28  1  0
  6  3  1  0
 17 16  1  0
  3  2  1  1
 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
 17 18  1  0
 16 41  1  0
 15 40  1  0
 24 44  1  0
 25 45  1  0
 20 43  1  0
 10 39  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
  2 32  1  0
  1 30  1  0
  1 31  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
 18 42  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       1.367   0.085   2.201  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.144   0.146   0.879  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.198   0.365   0.159  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.617  -1.078  -0.222  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.323   0.901   1.082  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.018   1.386  -1.012  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.431   1.130  -2.348  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.250   2.079  -3.377  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.349   3.309  -3.089  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.517   4.211  -4.114  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.752   3.599  -1.784  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.369   4.897  -1.464  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.557   5.736  -2.340  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.743   5.150  -0.074  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.324   6.368   0.309  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.665   6.582   1.645  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.422   5.579   2.574  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.756   5.788   3.880  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.846   4.371   2.186  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.636   3.425   3.155  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.501   4.147   0.855  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.936   2.938   0.547  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.568   2.662  -0.757  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.714   1.780  -4.731  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.161   0.552  -5.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.222  -0.525  -3.955  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.121  -1.563  -4.204  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.594  -1.207  -4.010  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.079  -0.048  -2.604  0.00  0.00           O+0
HETATM   30  H   UNK     0       0.574   0.184   2.934  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.369  -0.099   2.580  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.001  -0.008   0.220  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.640  -1.121  -0.613  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.065  -1.525  -0.955  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.613  -1.739   0.656  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.059   1.845   1.569  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.242   1.078   0.510  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.570   0.188   1.877  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.947   5.019  -3.754  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.508   7.146  -0.428  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.115   7.520   1.958  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.498   4.965   4.342  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.263   2.646   2.699  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.663   2.548  -5.496  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.473   0.309  -6.012  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.874  -1.111  -4.117  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.205  -2.018  -5.197  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.162  -2.362  -3.455  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.396  -0.491  -3.796  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.790  -1.660  -4.989  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.671  -1.991  -3.247  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2    3    1   32                                                  
CONECT    3    6    2    4    5                                             
CONECT    4    3   33   34   35                                             
CONECT    5    3   36   37   38                                             
CONECT    6    7   23    3                                                  
CONECT    7   29    6    8                                                  
CONECT    8    9   24    7                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   39                                                       
CONECT   11   12   23    9                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   21   15                                                  
CONECT   15   16   14   40                                                  
CONECT   16   17   15   41                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17   42                                                       
CONECT   19   20   21   17                                                  
CONECT   20   19   43                                                       
CONECT   21   22   14   19                                                  
CONECT   22   23   21                                                       
CONECT   23   22   11    6                                                  
CONECT   24    8   25   44                                                  
CONECT   25   24   26   45                                                  
CONECT   26   25   29   27   28                                             
CONECT   27   26   46   47   48                                             
CONECT   28   26   49   50   51                                             
CONECT   29    7   26                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39   10                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   27                                                            
CONECT   47   27                                                            
CONECT   48   27                                                            
CONECT   49   28                                                            
CONECT   50   28                                                            
CONECT   51   28                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
    1.3670    0.0853    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    0.1455    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    0.3647    0.1593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6172   -1.0783   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    0.9013    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.3859   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    1.1303   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    2.0788   -3.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    3.3085   -3.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    4.2107   -4.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    3.5985   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    4.8973   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    5.7355   -2.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    5.1499   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    6.3676    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    6.5817    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    5.5791    2.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    5.7883    3.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463    4.3712    2.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    3.4250    3.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    4.1472    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    2.9381    0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    2.6622   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.7803   -4.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    0.5523   -5.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -0.5251   -3.9553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1213   -1.5629   -4.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -1.2073   -4.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -0.0481   -2.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    0.1844    2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   -0.0990    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -0.0083    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -1.1208   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652   -1.5246   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -1.7391    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    1.8455    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    1.0781    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    0.1877    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    5.0193   -3.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080    7.1464   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    7.5196    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    4.9653    4.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    2.6459    2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    2.5480   -5.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    0.3088   -6.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -1.1106   -4.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -2.0177   -5.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -2.3620   -3.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -0.4905   -3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -1.6599   -4.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -1.9913   -3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 23 22  1  0
 22 21  1  0
 14 12  1  0
  9  8  2  0
 11 23  2  0
  7 29  1  0
  8 24  1  0
 24 25  2  0
 25 26  1  0
 26 29  1  0
 14 21  2  0
 12 13  2  0
  7  6  2  0
 19 20  1  0
 21 19  1  0
  9 10  1  0
  6 23  1  0
 26 27  1  6
 19 17  2  0
 26 28  1  0
  6  3  1  0
 17 16  1  0
  3  2  1  1
 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
 17 18  1  0
 16 41  1  0
 15 40  1  0
 24 44  1  0
 25 45  1  0
 20 43  1  0
 10 39  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
  2 32  1  0
  1 30  1  0
  1 31  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
 18 42  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
3-Hydroxyblancoxanthone	Kegg

Chemical Formula

C₂₃H₂₂O₆

Average Mass

394.4230 Da

Monoisotopic Mass

394.14164 Da

IUPAC Name

5,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-2,6-dihydro-1,11-dioxatetracen-6-one

Traditional Name

macluraxanthone

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C2=C(C([H])=C1[H])C(=O)C1=C(O2)C(=C2OC(C([H])=C([H])C2=C1O[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3

InChI Key

XRVLGJCHUWXTDX-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)
Calophyllum inophyllum	KNApSAcK Database	22123792
Calophyllum soulattri	LOTUS Database	35616633
Cratoxylum cochinchinense	LOTUS Database	35616633
Cratoxylum cochinchinense (Lour.) Blume	KNApSAcK Database	22123792
Cratoxylum formosum	KNApSAcK Database	22123792
Cratoxylum maingayi	LOTUS Database	35616633
Garcinia benthamiana	LOTUS Database	35616633
Garcinia bracteata	LOTUS Database	35616633
Garcinia oligantha	KNApSAcK Database	22123792
Garcinia opaca	KNApSAcK Database	22123792
Garcinia propinqua	KNApSAcK Database	22123792
Maclura cochinchinensis	LOTUS Database	35616633
Maclura pomifera	KNApSAcK Database	22123792
Rheedia brasiliensis	KNApSAcK Database	22123792

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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ether
Polyol
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pyranoxanthones (CHEBI:6623 )
xanthenes (C10076 )

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	4.52	ALOGPS
logP	5.29	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.46	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	110.46 m³·mol⁻¹	ChemAxon
Polarizability	41.88 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

C00002961

Chemspider ID

4444965

KEGG Compound ID

C10076

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 3-hydroxyblancoxanthone (NP0027924)

MOL for NP0027924 (3-hydroxyblancoxanthone)

3D MOL for NP0027924 (3-hydroxyblancoxanthone)

3D SDF for NP0027924 (3-hydroxyblancoxanthone)

3D-SDF for NP0027924 (3-hydroxyblancoxanthone)

PDB for NP0027924 (3-hydroxyblancoxanthone)

3D PDB for NP0027924 (3-hydroxyblancoxanthone)

SMILES for NP0027924 (3-hydroxyblancoxanthone)

INCHI for NP0027924 (3-hydroxyblancoxanthone)

Structure for NP0027924 (3-hydroxyblancoxanthone)

3D Structure for NP0027924 (3-hydroxyblancoxanthone)