NP-MRD: Showing NP-Card for (1s,17r,20r)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione (NP0212451)

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Record Information

Version

2.0

Created at

2022-09-05 11:07:19 UTC

Updated at

2022-09-05 11:07:19 UTC

NP-MRD ID

NP0212451

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,17r,20r)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione

Description

UNII-179MH70VI4 component JJXUKZWOMSARJK-NIXNKXAPSA-N belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Based on a literature review very few articles have been published on UNII-179MH70VI4 component JJXUKZWOMSARJK-NIXNKXAPSA-N.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213072D          

 28 32  0  0  1  0            999 V2000
    6.2368    3.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    3.8350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5450    4.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5699    5.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    5.8258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3429    6.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797    5.8507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3100    4.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    4.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    4.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    4.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    5.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    6.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    6.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    5.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    5.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    6.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    5.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    4.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    4.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    4.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    3.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    3.8599    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  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  2  8  1  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 10 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
   -4.6829    1.9538   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    1.1576   -0.8483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6437    1.0351    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -0.3666    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193   -1.4229    0.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9798   -2.5849    0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -0.9799   -0.8427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5258   -0.0882   -1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -0.3307   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    1.0117   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    1.6243   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    0.8603   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -0.4929   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -1.1139   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -2.4255   -0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -1.2999    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -2.5219    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -0.6416    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607   -1.3957    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -2.7215    0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006   -0.7272    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    0.6110    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168    1.2727    0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    1.3333    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.7127   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    1.5131   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    2.7732   -0.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    1.7690   -1.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564    2.0315   -2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    2.9674   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    1.4747   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    1.2643    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064    1.7455    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1234   -0.4810    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497   -0.4800    2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -1.7270    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434   -2.2948   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -1.8421   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    2.6929   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -3.1561   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -3.4539    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682   -1.3232    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5405    1.6552    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200    2.4119   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 28  1  0
 10 11  1  0
 11 12  2  0
 12 26  1  0
 26 27  2  0
 26 25  1  0
 25 24  2  0
 24 22  1  0
 22 23  1  0
 22 21  2  0
 21 19  1  0
 19 20  1  0
 19 18  2  0
 18 16  1  0
 16 17  2  0
 16 13  1  0
 13 14  2  0
 14 15  1  0
  8  2  1  0
 14  9  1  0
 28  2  1  0
 13 12  1  0
 18 25  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  1
  6 37  1  0
  7 38  1  6
 11 39  1  0
 24 44  1  0
 23 43  1  0
 21 42  1  0
 20 41  1  0
 15 40  1  0
M  END


  Mrv1652309052213072D          

 28 32  0  0  1  0            999 V2000
    6.2368    3.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    3.8350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5450    4.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5699    5.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    5.8258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3429    6.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797    5.8507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3100    4.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    4.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    4.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    4.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    5.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    6.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    6.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    5.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    5.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    6.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    5.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    4.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    4.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    4.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    3.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    3.8599    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  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  2  8  1  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 10 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CC[C@@H](O)[C@@H](O1)C1=C(O2)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O8/c1-20-3-2-10(22)19(28-20)15-12(27-20)6-9-14(18(15)26)17(25)13-8(16(9)24)4-7(21)5-11(13)23/h4-6,10,19,21-23,26H,2-3H2,1H3/t10-,19-,20+/m1/s1

> <INCHI_KEY>
JJXUKZWOMSARJK-NIXNKXAPSA-N

> <FORMULA>
C20H16O8

> <MOLECULAR_WEIGHT>
384.34

> <EXACT_MASS>
384.084517475

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.64976540589361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,17R,20R)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0^{2,15}.0^{4,13}.0^{6,11}]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione

> <JCHEM_LOGP>
3.0350595616666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.826599395739653

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.15140921898715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2616772253988344

> <JCHEM_POLAR_SURFACE_AREA>
133.51999999999998

> <JCHEM_REFRACTIVITY>
96.1985

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,17R,20R)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0^{2,15}.0^{4,13}.0^{6,11}]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione

> <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      11.642   5.719   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.096   7.159   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.217   8.214   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.264   9.754   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.208  10.875   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.840  12.279   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.669  10.921   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.912   8.862   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.548   9.866   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.501   8.326   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.145   7.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.835   8.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.881   9.946   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.238  10.676   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.284  12.215   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.572  10.756   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.618  12.295   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.215  10.027   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.905  10.837   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.952  12.376   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.549  10.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.503   8.568   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.854   7.839   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.812   7.758   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.169   8.487   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.479   7.678   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.432   6.138   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.557   7.205   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   28                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   14                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   18   26                                                  
CONECT   26   25   12   27                                                  
CONECT   27   26                                                            
CONECT   28   10    2                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆O₈

Average Mass

384.3400 Da

Monoisotopic Mass

384.08452 Da

IUPAC Name

(1S,17R,20R)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0^{2,15}.0^{4,13}.0^{6,11}]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione

Traditional Name

(1S,17R,20R)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0^{2,15}.0^{4,13}.0^{6,11}]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione

CAS Registry Number

Not Available

SMILES

C[C@@]12CC[C@@H](O)[C@@H](O1)C1=C(O2)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O

InChI Identifier

InChI=1S/C20H16O8/c1-20-3-2-10(22)19(28-20)15-12(27-20)6-9-14(18(15)26)17(25)13-8(16(9)24)4-7(21)5-11(13)23/h4-6,10,19,21-23,26H,2-3H2,1H3/t10-,19-,20+/m1/s1

InChI Key

JJXUKZWOMSARJK-NIXNKXAPSA-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 hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Organic oxygen 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	3.04	ChemAxon
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	96.2 m³·mol⁻¹	ChemAxon
Polarizability	37.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122201391

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,17r,20r)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione (NP0212451)

MOL for NP0212451 ((1s,17r,20r)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione)

3D MOL for NP0212451 ((1s,17r,20r)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione)

3D SDF for NP0212451 ((1s,17r,20r)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione)

3D-SDF for NP0212451 ((1s,17r,20r)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione)

PDB for NP0212451 ((1s,17r,20r)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione)

3D PDB for NP0212451 ((1s,17r,20r)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione)

SMILES for NP0212451 ((1s,17r,20r)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione)

INCHI for NP0212451 ((1s,17r,20r)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione)

Structure for NP0212451 ((1s,17r,20r)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione)

3D Structure for NP0212451 ((1s,17r,20r)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione)