NP-MRD: Showing NP-Card for 10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid (NP0184780)

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Record Information

Version

2.0

Created at

2022-09-03 23:59:59 UTC

Updated at

2022-09-04 00:00:00 UTC

NP-MRD ID

NP0184780

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

Description

10-[(3-Carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. 10-[(3-Carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251508282D          

 59 65  0  0  0  0            999 V2000
    1.5641    4.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    4.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    3.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    2.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034    2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    4.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    3.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572    3.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    4.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703    3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    3.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681    2.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265    4.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988    2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119    1.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    1.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    4.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    5.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  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
 13 15  1  0  0  0  0
 12 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
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 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
 39 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 52 54  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  1  0  0  0  0
 43 56  1  0  0  0  0
 56 57  2  0  0  0  0
 24 57  1  0  0  0  0
 36 57  1  0  0  0  0
  6 58  2  0  0  0  0
  2 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
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    1.1795   -3.6821    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8722   -0.1021   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -0.0435   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    1.1507   -0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    1.6777   -0.5995 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6208    2.7994   -1.9883 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5423    3.6528   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 45  2  0
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 41 42  1  0
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 40 39  2  0
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 37 36  1  6
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 34 83  1  0
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  3 63  1  0
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 21 72  1  1
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 23 74  1  1
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 25 76  1  1
 26 77  1  0
 13 66  1  0
M  END


  Mrv1533004251508282D          

 59 65  0  0  0  0            999 V2000
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    2.6188    2.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5749    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5311    4.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7681    2.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    4.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    5.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  2  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
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 12 16  2  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 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
 39 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  1  0  0  0  0
 43 56  1  0  0  0  0
 56 57  2  0  0  0  0
 24 57  1  0  0  0  0
 36 57  1  0  0  0  0
  6 58  2  0  0  0  0
  2 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C2C(=C1O)C(=O)C1=C(C)C(C(O)=O)=C(O)C=C1C2(C)OOC1(C)C2=CC=C(C)C(O)=C2C(=O)C2=C(C)C(C(O)=O)=C(OC3OC(CO)C(O)C(O)C3O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55)

> <INCHI_KEY>
JQXRWMLDLWYXKW-UHFFFAOYSA-N

> <FORMULA>
C42H40O17

> <MOLECULAR_WEIGHT>
816.765

> <EXACT_MASS>
816.226549828

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
79.11053079516617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
6.418596202666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.422477614625294

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.446805606439367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953503005164

> <JCHEM_POLAR_SURFACE_AREA>
287.27

> <JCHEM_REFRACTIVITY>
205.34320000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       2.920   8.524   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.064   7.493   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.744   5.987   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.888   4.957   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.353   5.432   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.673   6.939   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.138   7.415   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.458   8.921   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.282   6.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.747   6.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.067   8.366   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.891   5.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.356   6.306   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.500   5.275   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.676   7.812   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.571   4.323   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.716   3.293   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.106   3.847   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.962   4.878   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.497   4.402   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.922   2.922   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.508   3.222   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.991   3.490   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.011   3.490   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.529   7.969   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.849   9.476   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   58                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    9   20                                                  
CONECT   20   19    5   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   57                                             
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   57                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   44   56                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   45   55                                                  
CONECT   55   54                                                            
CONECT   56   43   57                                                       
CONECT   57   56   24   36                                                  
CONECT   58    6    2   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

View in JSmol

Synonyms

Value	Source
10-[(3-Carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylate	Generator

Chemical Formula

C₄₂H₄₀O₁₇

Average Mass

816.7650 Da

Monoisotopic Mass

816.22655 Da

IUPAC Name

10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid

Traditional Name

10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C2C(=C1O)C(=O)C1=C(C)C(C(O)=O)=C(O)C=C1C2(C)OOC1(C)C2=CC=C(C)C(O)=C2C(=O)C2=C(C)C(C(O)=O)=C(OC3OC(CO)C(O)C(O)C3O)C=C12

InChI Identifier

InChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55)

InChI Key

JQXRWMLDLWYXKW-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 pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
5-methoxyflavonoid-skeleton
4-hydroxyflavonoid
Flavan-4-ol
Hydroxyflavonoid
Flavan
Pyranochromene
2,2-dimethyl-1-benzopyran
1-benzopyran
Chromane
Benzopyran
Anisole
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
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	2.93	ALOGPS
logP	6.42	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	287.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	205.34 m³·mol⁻¹	ChemAxon
Polarizability	79.11 Å³	ChemAxon
Number of Rings	7	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

56656674

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid (NP0184780)

MOL for NP0184780 (10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D MOL for NP0184780 (10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D SDF for NP0184780 (10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D-SDF for NP0184780 (10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

PDB for NP0184780 (10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D PDB for NP0184780 (10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

SMILES for NP0184780 (10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

INCHI for NP0184780 (10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

Structure for NP0184780 (10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D Structure for NP0184780 (10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)