NP-MRD: Showing NP-Card for (1r)-1-[(1r,10r,11s,12s)-5-{5-[(1r)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate (NP0211046)

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Record Information

Version

1.0

Created at

2022-09-05 09:08:48 UTC

Updated at

2022-09-05 09:08:48 UTC

NP-MRD ID

NP0211046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r)-1-[(1r,10r,11s,12s)-5-{5-[(1r)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate

Description

(1R)-1-[(1R,10R,11S,12S)-5-{5-[(1R)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]Pentadeca-3(8),4,6-trien-11-yl]ethyl acetate 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. It was first documented in 2022 (PMID: 36075691). Based on a literature review a significant number of articles have been published on (1R)-1-[(1R,10R,11S,12S)-5-{5-[(1R)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]Pentadeca-3(8),4,6-trien-11-yl]ethyl acetate (PMID: 36075690) (PMID: 36075689) (PMID: 36075688) (PMID: 36075687).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052211082D          

 52 58  0  0  1  0            999 V2000
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  2  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
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  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
    9.2881    2.0625    0.0000 O   0  0  0  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
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 21 26  1  0  0  0  0
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 17 50  1  0  0  0  0
 50 51  1  0  0  0  0
 13 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END

     RDKit          3D

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  9 60  1  0
  9 61  1  0
  9 62  1  0
  5 56  1  1
  6 57  1  0
  6 58  1  0
  6 59  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 49 86  1  0
 45 84  1  0
 45 85  1  0
 43 80  1  0
 43 81  1  0
 43 82  1  0
 44 83  1  0
M  END


  Mrv1652309052211082D          

 52 58  0  0  1  0            999 V2000
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  2  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
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  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
    9.2881    2.0625    0.0000 O   0  0  0  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
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4323    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.9192    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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  6  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  2  0  0  0  0
 20 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 17 50  1  0  0  0  0
 50 51  1  0  0  0  0
 13 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0211046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](OC(C)=O)[C@@H]1[C@@]23O[C@@]2(C(O)C2=C(O)C(=CC=C2C3=O)C2=CC=C3C(=O)C4=C(C(O)=CC(C)=C4[C@@H](C)OC(C)=O)C(=O)C3=C2O)C(=O)C[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C38H34O14/c1-13-11-22(41)27-28(24(13)14(2)50-16(4)39)31(45)20-9-7-18(29(43)25(20)32(27)46)19-8-10-21-26(30(19)44)35(48)37-23(42)12-36(6,49)33(15(3)51-17(5)40)38(37,52-37)34(21)47/h7-11,14-15,33,35,41,43-44,48-49H,12H2,1-6H3/t14-,15-,33+,35?,36+,37-,38+/m1/s1

> <INCHI_KEY>
UAASTADBBAWQPM-BOXNTOFOSA-N

> <FORMULA>
C38H34O14

> <MOLECULAR_WEIGHT>
714.676

> <EXACT_MASS>
714.194855775

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
72.61396747231558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(1R,10R,11S,12S)-5-{5-[(1R)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-11-yl]ethyl acetate

> <JCHEM_LOGP>
4.085305943

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.906485143111114

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.169092950891096

> <JCHEM_PKA_STRONGEST_BASIC>
-3.061742294715957

> <JCHEM_POLAR_SURFACE_AREA>
234.55999999999995

> <JCHEM_REFRACTIVITY>
179.27830000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(1R,10R,11S,12S)-5-{5-[(1R)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-11-yl]ethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.807   5.297   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.183   3.583   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.670   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   51                                                  
CONECT   14   13    7   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   50                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   48                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   46                                             
CONECT   31   30   32                                                       
CONECT   32   31   30   33   35                                             
CONECT   33   32   24   34                                                  
CONECT   34   33                                                            
CONECT   35   32   36   42                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   35   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   30   47                                                  
CONECT   47   46                                                            
CONECT   48   20   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   17   51                                                  
CONECT   51   50   13   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Value	Source
(1R)-1-[(1R,10R,11S,12S)-5-{5-[(1R)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0,.0,]pentadeca-3(8),4,6-trien-11-yl]ethyl acetic acid	Generator

Chemical Formula

C₃₈H₃₄O₁₄

Average Mass

714.6760 Da

Monoisotopic Mass

714.19486 Da

IUPAC Name

Traditional Name

(1R)-1-[(1R,10R,11S,12S)-5-{5-[(1R)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-11-yl]ethyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H](OC(C)=O)[C@@H]1[C@@]23O[C@@]2(C(O)C2=C(O)C(=CC=C2C3=O)C2=CC=C3C(=O)C4=C(C(O)=CC(C)=C4[C@@H](C)OC(C)=O)C(=O)C3=C2O)C(=O)C[C@]1(C)O

InChI Identifier

InChI=1S/C38H34O14/c1-13-11-22(41)27-28(24(13)14(2)50-16(4)39)31(45)20-9-7-18(29(43)25(20)32(27)46)19-8-10-21-26(30(19)44)35(48)37-23(42)12-36(6,49)33(15(3)51-17(5)40)38(37,52-37)34(21)47/h7-11,14-15,33,35,41,43-44,48-49H,12H2,1-6H3/t14-,15-,33+,35?,36+,37-,38+/m1/s1

InChI Key

UAASTADBBAWQPM-BOXNTOFOSA-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

Anthraquinone
9,10-anthraquinone
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxepane
Dicarboxylic acid or derivatives
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.09	ChemAxon
pKa (Strongest Acidic)	7.17	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	234.56 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	179.28 m³·mol⁻¹	ChemAxon
Polarizability	72.61 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

163186920

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abioye AI, Sudfeld CR, Hughes MD, Aboud S, Muhihi A, Ulenga N, Nagu TJ, Wang M, Mugusi F, Fawzi WW: Iron status among HIV-infected adults during the first year of antiretroviral therapy in Tanzania. HIV Med. 2022 Sep 8. doi: 10.1111/hiv.13396. [PubMed:36075691 ]
Authors unspecified: Resources Round-up. Altern Lab Anim. 2022 Sep 8:2611929221121256. doi: 10.1177/02611929221121256. [PubMed:36075690 ]
Kim JU, Khan W, Arowoshola L, Ahmad M: Correspondence. Eur Heart J Qual Care Clin Outcomes. 2022 Aug 26. pii: 6677390. doi: 10.1093/ehjqcco/qcac051. [PubMed:36075689 ]
DaVault L: Field Amputations Facilitated by a Surgical Extraction Team. Am Surg. 2022 Sep 8:31348221114521. doi: 10.1177/00031348221114521. [PubMed:36075688 ]
Szanyi J, Walles JK, Tesfaye F, Gudeta AN, Bjorkman P: Intrauterine HIV exposure is associated with linear growth restriction among Ethiopian children in the first 18 months of life. Trop Med Int Health. 2022 Sep;27(9):823-830. doi: 10.1111/tmi.13805. Epub 2022 Aug 17. [PubMed:36075687 ]
LOTUS database [Link]

Showing NP-Card for (1r)-1-[(1r,10r,11s,12s)-5-{5-[(1r)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate (NP0211046)

MOL for NP0211046 ((1r)-1-[(1r,10r,11s,12s)-5-{5-[(1r)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

3D MOL for NP0211046 ((1r)-1-[(1r,10r,11s,12s)-5-{5-[(1r)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

3D SDF for NP0211046 ((1r)-1-[(1r,10r,11s,12s)-5-{5-[(1r)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

3D-SDF for NP0211046 ((1r)-1-[(1r,10r,11s,12s)-5-{5-[(1r)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

PDB for NP0211046 ((1r)-1-[(1r,10r,11s,12s)-5-{5-[(1r)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

3D PDB for NP0211046 ((1r)-1-[(1r,10r,11s,12s)-5-{5-[(1r)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

SMILES for NP0211046 ((1r)-1-[(1r,10r,11s,12s)-5-{5-[(1r)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

INCHI for NP0211046 ((1r)-1-[(1r,10r,11s,12s)-5-{5-[(1r)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

Structure for NP0211046 ((1r)-1-[(1r,10r,11s,12s)-5-{5-[(1r)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

3D Structure for NP0211046 ((1r)-1-[(1r,10r,11s,12s)-5-{5-[(1r)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)