NP-MRD: Showing NP-Card for methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3h-1-benzopyran-8-yl]-6-methyl-1-oxo-3,4-dihydro-2h-xanthene-4a-carboxylate (NP0246570)

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Record Information

Version

1.0

Created at

2022-09-07 08:05:28 UTC

Updated at

2022-09-07 08:05:28 UTC

NP-MRD ID

NP0246570

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3h-1-benzopyran-8-yl]-6-methyl-1-oxo-3,4-dihydro-2h-xanthene-4a-carboxylate

Description

Methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3,4-dihydro-2H-1-benzopyran-8-yl]-6-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthene-4a-carboxylate belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3,4-dihydro-2H-1-benzopyran-8-yl]-6-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072210052D          

 46 51  0  0  0  0            999 V2000
    0.9508   -3.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -4.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -5.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -5.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -6.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -7.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -6.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -7.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -5.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164  -10.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 26 44  1  0  0  0  0
 21 45  2  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
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   -4.9600    2.0772    1.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    1.1838    1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    0.9222    1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563    0.5485   -0.2801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6883    1.6669   -1.2827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4756    1.1694   -2.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111    2.4134   -3.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369    3.0933   -2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1606   -1.9697   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -2.9150   -2.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0503   -0.6006   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -0.2343    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -0.7438    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -0.4577    2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    0.6308    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    1.0259    2.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    1.0681    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    2.0195    1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    1.8747    2.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5655    2.7275   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    1.9019   -1.3529 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5054    2.6308   -1.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2340   -0.0603   -1.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7552   -0.3302   -0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7557    2.0627    3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312    2.3816   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2250    2.1475   -4.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    3.0029   -3.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0145   -3.3289   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -1.7127   -2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5874    2.3140   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4267   -1.5143    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4636    0.0014    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
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 46  5  1  0
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  8 54  1  0
M  END


  Mrv1652309072210052D          

 46 51  0  0  0  0            999 V2000
    0.9508   -3.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -4.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0371   -6.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7539   -6.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -7.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -5.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164  -10.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 26 44  1  0  0  0  0
 21 45  2  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(CC(=O)C2=C(O)C=C(C)C(=C2O1)C1=C(C)C=C2OC3(C(O)CCC(=O)C3=C(O)C2=C1O)C(=O)OC)C1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-12-9-15(34)23-16(35)11-31(29(40)42-3,19-7-8-20(37)44-19)46-28(23)22(12)21-13(2)10-17-24(26(21)38)27(39)25-14(33)5-6-18(36)32(25,45-17)30(41)43-4/h9-10,18-19,34,36,38-39H,5-8,11H2,1-4H3

> <INCHI_KEY>
KBVLCKDVHPJHPD-UHFFFAOYSA-N

> <FORMULA>
C32H30O14

> <MOLECULAR_WEIGHT>
638.578

> <EXACT_MASS>
638.163555646

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
61.55824784911211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3,4-dihydro-2H-1-benzopyran-8-yl]-6-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthene-4a-carboxylate

> <JCHEM_LOGP>
2.701150149666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.499797696988354

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.170790334168211

> <JCHEM_PKA_STRONGEST_BASIC>
-3.404779655717415

> <JCHEM_POLAR_SURFACE_AREA>
212.41999999999996

> <JCHEM_REFRACTIVITY>
155.01819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-1-benzopyran-8-yl]-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.775  -7.258   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.291  -7.525   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.818  -8.973   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.828 -10.152   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.808 -10.687   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.669 -11.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.721 -13.177   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.274 -12.651   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.997 -13.512   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.328 -11.112   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.431 -18.956   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12   46                                             
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    6                                                       
CONECT   12    5   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   45                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   45                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   44                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   22   29                                                  
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   39                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40   44                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39   26                                                       
CONECT   45   21   15   46                                                  
CONECT   46   45    5                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3,4-dihydro-2H-1-benzopyran-8-yl]-6-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthene-4a-carboxylic acid	Generator

Chemical Formula

C₃₂H₃₀O₁₄

Average Mass

638.5780 Da

Monoisotopic Mass

638.16356 Da

IUPAC Name

methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3,4-dihydro-2H-1-benzopyran-8-yl]-6-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthene-4a-carboxylate

Traditional Name

methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-1-benzopyran-8-yl]-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1(CC(=O)C2=C(O)C=C(C)C(=C2O1)C1=C(C)C=C2OC3(C(O)CCC(=O)C3=C(O)C2=C1O)C(=O)OC)C1CCC(=O)O1

InChI Identifier

InChI=1S/C32H30O14/c1-12-9-15(34)23-16(35)11-31(29(40)42-3,19-7-8-20(37)44-19)46-28(23)22(12)21-13(2)10-17-24(26(21)38)27(39)25-14(33)5-6-18(36)32(25,45-17)30(41)43-4/h9-10,18-19,34,36,38-39H,5-8,11H2,1-4H3

InChI Key

KBVLCKDVHPJHPD-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Chromone
Tricarboxylic acid or derivatives
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Hydroxy acid
Gamma butyrolactone
Vinylogous acid
Methyl ester
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Ether
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.7	ChemAxon
pKa (Strongest Acidic)	5.17	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	155.02 m³·mol⁻¹	ChemAxon
Polarizability	61.56 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72672409

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3h-1-benzopyran-8-yl]-6-methyl-1-oxo-3,4-dihydro-2h-xanthene-4a-carboxylate (NP0246570)

MOL for NP0246570 (methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3h-1-benzopyran-8-yl]-6-methyl-1-oxo-3,4-dihydro-2h-xanthene-4a-carboxylate)

3D MOL for NP0246570 (methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3h-1-benzopyran-8-yl]-6-methyl-1-oxo-3,4-dihydro-2h-xanthene-4a-carboxylate)

3D SDF for NP0246570 (methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3h-1-benzopyran-8-yl]-6-methyl-1-oxo-3,4-dihydro-2h-xanthene-4a-carboxylate)

3D-SDF for NP0246570 (methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3h-1-benzopyran-8-yl]-6-methyl-1-oxo-3,4-dihydro-2h-xanthene-4a-carboxylate)

PDB for NP0246570 (methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3h-1-benzopyran-8-yl]-6-methyl-1-oxo-3,4-dihydro-2h-xanthene-4a-carboxylate)

3D PDB for NP0246570 (methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3h-1-benzopyran-8-yl]-6-methyl-1-oxo-3,4-dihydro-2h-xanthene-4a-carboxylate)

SMILES for NP0246570 (methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3h-1-benzopyran-8-yl]-6-methyl-1-oxo-3,4-dihydro-2h-xanthene-4a-carboxylate)

INCHI for NP0246570 (methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3h-1-benzopyran-8-yl]-6-methyl-1-oxo-3,4-dihydro-2h-xanthene-4a-carboxylate)

Structure for NP0246570 (methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3h-1-benzopyran-8-yl]-6-methyl-1-oxo-3,4-dihydro-2h-xanthene-4a-carboxylate)

3D Structure for NP0246570 (methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3h-1-benzopyran-8-yl]-6-methyl-1-oxo-3,4-dihydro-2h-xanthene-4a-carboxylate)