NP-MRD: Showing NP-Card for (9's)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione (NP0218751)

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Record Information

Version

1.0

Created at

2022-09-05 19:31:18 UTC

Updated at

2022-09-05 19:31:18 UTC

NP-MRD ID

NP0218751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9's)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione

Description

CHEMBL3617999 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. (9's)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione is found in Aloe vera. Based on a literature review very few articles have been published on CHEMBL3617999.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052221312D          

 50 56  0  0  1  0            999 V2000
    3.9824    4.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    3.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    4.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    4.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626    4.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020    3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539    1.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    1.4397    0.0000 O   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
    3.7343    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6131    1.8695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8953    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    3.2767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6471    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    4.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    3.1335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0222    3.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    2.3582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5421    2.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.7262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1167    1.2649    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
    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
    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 O   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
   -1.4289    0.8250    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
    3.4862    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  1  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  6  0  0  0
 19 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 40 48  1  0  0  0  0
 19 48  1  0  0  0  0
 18 49  2  0  0  0  0
 14 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END


  Mrv1652309052221312D          

 50 56  0  0  1  0            999 V2000
    3.9824    4.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    3.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    4.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    4.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626    4.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020    3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539    1.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    1.4397    0.0000 O   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
    3.7343    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6131    1.8695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8953    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    3.2767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6471    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    4.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    3.1335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0222    3.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    2.3582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5421    2.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.7262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1167    1.2649    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
    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
    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 O   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
   -1.4289    0.8250    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
    3.4862    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  1  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  6  0  0  0
 19 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 40 48  1  0  0  0  0
 19 48  1  0  0  0  0
 18 49  2  0  0  0  0
 14 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@]1(C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C12)C1=C(O)C2=C(C=C1)C(=O)C1=CC(CO)=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35-,36-/m1/s1

> <INCHI_KEY>
KDDWZKWJBCZABZ-RGJYXDCBSA-N

> <FORMULA>
C36H30O14

> <MOLECULAR_WEIGHT>
686.622

> <EXACT_MASS>
686.163555646

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
68.05154800902622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9'S)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10,10'-trione

> <JCHEM_LOGP>
2.7977743963333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.998730226932986

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.543930778779329

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9788703386057493

> <JCHEM_POLAR_SURFACE_AREA>
262.73999999999995

> <JCHEM_REFRACTIVITY>
175.03500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9'S)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione

> <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  O   UNK     0       7.434   8.476   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.961   7.029   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.477   6.761   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.467   7.941   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.984   7.674   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.974   8.853   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.490   8.586   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.510   6.227   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.521   5.047   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.047   3.600   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.004   5.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.014   4.135   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.541   2.687   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.497   4.402   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.971   5.849   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.454   6.117   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.464   4.937   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.011   3.490   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.538   4.937   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.548   6.117   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.075   7.564   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.085   8.743   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.031   5.849   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.041   7.029   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.505   4.402   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.012   4.135   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.495   3.222   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.218   2.361   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+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   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.508   3.222   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.784   2.361   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    3   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   49                                                  
CONECT   15   14    2   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   49                                                  
CONECT   19   18   20   31   48                                             
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29                                                            
CONECT   31   19   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   31   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   48                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48                                                       
CONECT   48   47   40   19                                                  
CONECT   49   18   14   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₀O₁₄

Average Mass

686.6220 Da

Monoisotopic Mass

686.16356 Da

IUPAC Name

(9'S)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10,10'-trione

Traditional Name

(9'S)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@]1(C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C12)C1=C(O)C2=C(C=C1)C(=O)C1=CC(CO)=CC(O)=C1C2=O

InChI Identifier

InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35-,36-/m1/s1

InChI Key

KDDWZKWJBCZABZ-RGJYXDCBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aloe vera	LOTUS Database	35616633

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
Hexose monosaccharide
C-glycosyl compound
Glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Organic oxygen compound
Alcohol
Aromatic alcohol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
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	2.8	ChemAxon
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	262.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	175.04 m³·mol⁻¹	ChemAxon
Polarizability	68.05 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	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

59006251

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122190710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9's)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione (NP0218751)

MOL for NP0218751 ((9's)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione)

3D MOL for NP0218751 ((9's)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione)

3D SDF for NP0218751 ((9's)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione)

3D-SDF for NP0218751 ((9's)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione)

PDB for NP0218751 ((9's)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione)

3D PDB for NP0218751 ((9's)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione)

SMILES for NP0218751 ((9's)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione)

INCHI for NP0218751 ((9's)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione)

Structure for NP0218751 ((9's)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione)

3D Structure for NP0218751 ((9's)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione)