NP-MRD: Showing NP-Card for 6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate (NP0226325)

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Record Information

Version

2.0

Created at

2022-09-06 05:19:25 UTC

Updated at

2022-09-06 05:19:25 UTC

NP-MRD ID

NP0226325

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate

Description

6-{7,8-Dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate 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 6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062207192D          

 56 63  0  0  0  0            999 V2000
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    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   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874  -10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   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
    6.4302   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   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
    3.8743   -6.7105    0.0000 C   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 42  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 20 44  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 13 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 10 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 55  1  0  0  0  0
  9 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END


  Mrv1652309062207192D          

 56 63  0  0  0  0            999 V2000
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    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   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874  -10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   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
    6.4302   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   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
    3.8743   -6.7105    0.0000 C   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 42  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 20 44  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 13 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 10 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 55  1  0  0  0  0
  9 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226325

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(=O)OC1C2(C)OC2C(=O)C2=C(O)C3=C(O)C(=CC=C3OC12C)C1=CC=C2OC3(C)C(OC(=O)CC(=O)OC)C4(C)OC4C(=O)C3=C(O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H34O18/c1-35-23(29(47)31-37(3,55-31)33(35)51-19(41)11-17(39)49-5)27(45)21-15(53-35)9-7-13(25(21)43)14-8-10-16-22(26(14)44)28(46)24-30(48)32-38(4,56-32)34(36(24,2)54-16)52-20(42)12-18(40)50-6/h7-10,31-34,43-46H,11-12H2,1-6H3

> <INCHI_KEY>
PWQAHOPTVKKMLO-UHFFFAOYSA-N

> <FORMULA>
C38H34O18

> <MOLECULAR_WEIGHT>
778.672

> <EXACT_MASS>
778.174514255

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
73.1002095343782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate

> <JCHEM_LOGP>
1.8913195526666677

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.374584807353924

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.714728791919993

> <JCHEM_PKA_STRONGEST_BASIC>
-5.614324372235466

> <JCHEM_POLAR_SURFACE_AREA>
263.7799999999999

> <JCHEM_REFRACTIVITY>
182.9234

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-2H,9aH-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2H,9aH-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.003 -13.090   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672 -15.400   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.672 -13.860   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.339 -15.400   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.339 -13.860   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.006 -15.400   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      25.340 -17.710   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.110 -19.044   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      24.006 -20.020   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      26.674 -20.020   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      25.340 -22.330   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      28.007 -22.330   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      26.674 -24.640   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673 -17.710   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.670 -17.710   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.003 -17.710   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.336 -17.710   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.232 -12.526   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   55                                                  
CONECT   10    9   11   12   50                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   47                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   45                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   44                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   42                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29   31                                                       
CONECT   31   30   29   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   33   26   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   20                                                       
CONECT   45   16   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   13   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   10   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53   55                                                       
CONECT   55   54   53    9   56                                             
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Value	Source
6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-1ah,2H,2ah,9H,9ah-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1ah,2H,2ah,9H,9ah-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioic acid	Generator

Chemical Formula

C₃₈H₃₄O₁₈

Average Mass

778.6720 Da

Monoisotopic Mass

778.17451 Da

IUPAC Name

6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate

Traditional Name

6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-2H,9aH-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2H,9aH-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(=O)OC1C2(C)OC2C(=O)C2=C(O)C3=C(O)C(=CC=C3OC12C)C1=CC=C2OC3(C)C(OC(=O)CC(=O)OC)C4(C)OC4C(=O)C3=C(O)C2=C1O

InChI Identifier

InChI=1S/C38H34O18/c1-35-23(29(47)31-37(3,55-31)33(35)51-19(41)11-17(39)49-5)27(45)21-15(53-35)9-7-13(25(21)43)14-8-10-16-22(26(14)44)28(46)24-30(48)32-38(4,56-32)34(36(24,2)54-16)52-20(42)12-18(40)50-6/h7-10,31-34,43-46H,11-12H2,1-6H3

InChI Key

PWQAHOPTVKKMLO-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
Tetracarboxylic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
Oxepane
Alkyl aryl ether
Benzenoid
1,3-dicarbonyl compound
Vinylogous acid
Methyl ester
Ketone
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Enol
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	1.89	ChemAxon
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	263.78 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	182.92 m³·mol⁻¹	ChemAxon
Polarizability	73.1 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162816667

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate (NP0226325)

MOL for NP0226325 (6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate)

3D MOL for NP0226325 (6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate)

3D SDF for NP0226325 (6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate)

3D-SDF for NP0226325 (6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate)

PDB for NP0226325 (6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate)

3D PDB for NP0226325 (6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate)

SMILES for NP0226325 (6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate)

INCHI for NP0226325 (6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate)

Structure for NP0226325 (6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate)

3D Structure for NP0226325 (6-{7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-6-yl}-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2h,9ah-oxireno[2,3-b]xanthen-2-yl 1-methyl propanedioate)