NP-MRD: Showing NP-Card for 4-{1,5-dihydroxy-6-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid (NP0155835)

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Record Information

Version

2.0

Created at

2022-09-02 12:57:51 UTC

Updated at

2022-09-02 12:57:52 UTC

NP-MRD ID

NP0155835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{1,5-dihydroxy-6-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid

Description

Vineomycin C belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review a small amount of articles have been published on Vineomycin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022214572D          

 51 56  0  0  1  0            999 V2000
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  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
    4.2868    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
    2.8579    0.8250    0.0000 C   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
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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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   -0.0000    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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    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   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
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    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  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  1  6  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
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 16 17  2  0  0  0  0
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 19 20  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 41  2  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  6  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  1  0  0  0
  4 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
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   11.4605    0.3685    0.5485 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2749    1.2724   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    0.4564   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -0.6597    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -0.9023    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9200   -1.5851    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -2.5912    1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234   -1.3474    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2364   -2.3147    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5594   -2.1892    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9743   -1.0756   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5702   -1.7502   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 64  1  6
 13 65  1  0
 17 69  1  0
 18 70  1  0
 38 83  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 36 82  1  0
 27 73  1  0
 26 72  1  0
 22 71  1  0
M  END


  Mrv1652309022214572D          

 51 56  0  0  1  0            999 V2000
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  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
    4.2868    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
    2.8579    0.8250    0.0000 C   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
    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
    2.1434   -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
   -0.0000    0.0000    0.0000 C   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 C   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
   -1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   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
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    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
    0.7145    2.0625    0.0000 O   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  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  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 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
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  2  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  6  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  1  0  0  0
  4 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0155835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@H](CC[C@@H]1O[C@@H]1O[C@@H](C)C(=O)C=C1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)C1=CC=C2C(=O)C3=C(O)C(CC(C)(O)CC(O)=O)=CC=C3C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O14/c1-16-23(38)9-11-28(48-16)50-25-10-12-29(49-17(25)2)51-36-18(3)47-26(13-24(36)39)20-7-8-22-31(33(20)43)35(45)21-6-5-19(32(42)30(21)34(22)44)14-37(4,46)15-27(40)41/h5-9,11,16-18,24-26,28-29,36,39,42-43,46H,10,12-15H2,1-4H3,(H,40,41)/t16-,17-,18+,24+,25-,26+,28-,29-,36+,37?/m0/s1

> <INCHI_KEY>
OTJVABIXNWZBQE-RAVTVJLHSA-N

> <FORMULA>
C37H42O14

> <MOLECULAR_WEIGHT>
710.729

> <EXACT_MASS>
710.257456032

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
74.5089578989941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
4.7326115963333315

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.5940470284701265

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.235425694448824

> <JCHEM_PKA_STRONGEST_BASIC>
-2.96623327309445

> <JCHEM_POLAR_SURFACE_AREA>
215.57999999999996

> <JCHEM_REFRACTIVITY>
179.3151

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.874   3.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.206   3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      24.006  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   45                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   43                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   42                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   40                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   28   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   25   40                                                  
CONECT   40   39   19   41                                                  
CONECT   41   40                                                            
CONECT   42   15   43                                                       
CONECT   43   42   11   44                                                  
CONECT   44   43                                                            
CONECT   45    9   46                                                       
CONECT   46   45    6   47                                                  
CONECT   47   46                                                            
CONECT   48    4   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    2   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂O₁₄

Average Mass

710.7290 Da

Monoisotopic Mass

710.25746 Da

IUPAC Name

4-{1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid

Traditional Name

4-{1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H](CC[C@@H]1O[C@@H]1O[C@@H](C)C(=O)C=C1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)C1=CC=C2C(=O)C3=C(O)C(CC(C)(O)CC(O)=O)=CC=C3C(=O)C2=C1O

InChI Identifier

InChI=1S/C37H42O14/c1-16-23(38)9-11-28(48-16)50-25-10-12-29(49-17(25)2)51-36-18(3)47-26(13-24(36)39)20-7-8-22-31(33(20)43)35(45)21-6-5-19(32(42)30(21)34(22)44)14-37(4,46)15-27(40)41/h5-9,11,16-18,24-26,28-29,36,39,42-43,46H,10,12-15H2,1-4H3,(H,40,41)/t16-,17-,18+,24+,25-,26+,28-,29-,36+,37?/m0/s1

InChI Key

OTJVABIXNWZBQE-RAVTVJLHSA-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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Dihydropyranone
Oxane
Pyran
Vinylogous acid
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Aldehyde
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
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	2.58	ALOGPS
logP	4.73	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	215.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	179.32 m³·mol⁻¹	ChemAxon
Polarizability	74.51 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015577

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

101054687

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{1,5-dihydroxy-6-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid (NP0155835)

MOL for NP0155835 (4-{1,5-dihydroxy-6-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid)

3D MOL for NP0155835 (4-{1,5-dihydroxy-6-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid)

3D SDF for NP0155835 (4-{1,5-dihydroxy-6-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid)

3D-SDF for NP0155835 (4-{1,5-dihydroxy-6-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid)

PDB for NP0155835 (4-{1,5-dihydroxy-6-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid)

3D PDB for NP0155835 (4-{1,5-dihydroxy-6-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid)

SMILES for NP0155835 (4-{1,5-dihydroxy-6-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid)

INCHI for NP0155835 (4-{1,5-dihydroxy-6-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid)

Structure for NP0155835 (4-{1,5-dihydroxy-6-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid)

3D Structure for NP0155835 (4-{1,5-dihydroxy-6-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-hydroxy-3-methylbutanoic acid)