NP-MRD: Showing NP-Card for Cassialoin (NP0072004)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 17:23:30 UTC

Updated at

2022-04-28 17:23:30 UTC

NP-MRD ID

NP0072004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cassialoin

Description

Rumejaposide I belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Cassialoin is found in Rheum emodi and Rumex patientia . Based on a literature review very few articles have been published on Rumejaposide I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219232D          

 30 33  0  0  1  0            999 V2000
    2.8579   -0.0000    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
    2.1434    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7561   -1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1933   -1.8406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8060   -2.5690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9815   -2.5978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5443   -1.8982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9316   -1.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -2.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -3.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -3.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -1.1409    0.0000 O   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 O   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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 11 16  1  6  0  0  0
 10 17  1  1  0  0  0
  9 18  1  6  0  0  0
  7 19  1  6  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 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
  1 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.9385    4.6090   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    3.2524   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    3.1426    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912    1.8672    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616    1.7309    2.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163    0.7701    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585    0.8518   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    2.1391   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -0.3069   -1.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5484   -0.2033   -2.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -0.4772   -0.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8021   -0.5346    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -0.8796    1.3763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4410    0.2851    2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    0.0208    2.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113   -1.1550    0.3960 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0832   -2.4801   -0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.1392   -0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0546    0.8796   -0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    0.4465   -1.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7492    0.5545   -2.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -1.5742   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -2.7232   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -3.9420   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417   -4.0658   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -2.9395    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -3.1278    1.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -1.7088    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.5365    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548   -0.5774    1.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    5.3783   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    4.6635   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    4.6952   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    4.0156    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619    2.5466    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246    2.3013   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.7010   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -1.5422   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -1.7422    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    0.4512    3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    1.1877    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    0.3453    3.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -1.1100    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -2.4462   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -0.6256   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    1.4271   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.4620   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.2219   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -2.6155   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -4.8453   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -5.0318   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078   -2.6165    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  8  2  0
  8  7  1  0
  7  6  2  0
  6  4  1  0
  4  5  1  0
  4  3  2  0
  6 29  1  0
 29 30  2  0
 29 28  1  0
 28 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  3  2  1  0
 26 28  1  0
 20 11  1  0
  9  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  8 36  1  0
  5 35  1  0
  3 34  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 10 37  1  0
 11 38  1  6
 13 39  1  1
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  1
 17 44  1  0
 18 45  1  6
 19 46  1  0
 20 47  1  1
 21 48  1  0
M  END


  Mrv1652304282219232D          

 30 33  0  0  1  0            999 V2000
    2.8579   -0.0000    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
    2.1434    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7561   -1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1933   -1.8406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8060   -2.5690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9815   -2.5978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5443   -1.8982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9316   -1.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -2.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -3.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -3.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -1.1409    0.0000 O   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 O   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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 11 16  1  6  0  0  0
 10 17  1  1  0  0  0
  9 18  1  6  0  0  0
  7 19  1  6  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 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
  1 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)[C@]2(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c1-8-5-10-15(12(24)6-8)17(26)14-9(3-2-4-11(14)23)21(10,29)20-19(28)18(27)16(25)13(7-22)30-20/h2-6,13,16,18-20,22-25,27-29H,7H2,1H3/t13-,16-,18+,19-,20-,21-/m1/s1

> <INCHI_KEY>
UQFYMIDDRRJKBM-CRZBQJGTSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.398

> <EXACT_MASS>
418.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.89434452435481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-1,8,10-trihydroxy-3-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.7875101619999996

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.954112680798575

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.301895067246205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978935182015314

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
103.3625

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R)-1,8,10-trihydroxy-3-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.278  -2.130   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.094  -3.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.371  -4.795   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.832  -4.849   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.016  -3.543   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.739  -2.183   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.523  -3.597   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.246  -4.957   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.109  -6.209   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.187  -6.101   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.633  -3.382   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.724  -2.130   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+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  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    7   28                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   23                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    1    8   19                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
CONECT   18    9                                                            
CONECT   19    7                                                            
CONECT   20    6   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    5   24                                                  
CONECT   24   23                                                            
CONECT   25    2   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27    1                                                       
CONECT   29   27                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₉

Average Mass

418.3980 Da

Monoisotopic Mass

418.12638 Da

IUPAC Name

(10R)-1,8,10-trihydroxy-3-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one

Traditional Name

(10R)-1,8,10-trihydroxy-3-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)[C@]2(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H22O9/c1-8-5-10-15(12(24)6-8)17(26)14-9(3-2-4-11(14)23)21(10,29)20-19(28)18(27)16(25)13(7-22)30-20/h2-6,13,16,18-20,22-25,27-29H,7H2,1H3/t13-,16-,18+,19-,20-,21-/m1/s1

InChI Key

UQFYMIDDRRJKBM-CRZBQJGTSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rheum australe	Plant	KNApSAcK
Rumex patientia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Hexose monosaccharide
C-glycosyl compound
Glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Oxane
Vinylogous acid
Tertiary alcohol
Ketone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Primary alcohol
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	-0.03	ALOGPS
logP	0.79	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.36 m³·mol⁻¹	ChemAxon
Polarizability	40.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

102324225

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cassialoin (NP0072004)

MOL for NP0072004 (Cassialoin)

3D MOL for NP0072004 (Cassialoin)

3D SDF for NP0072004 (Cassialoin)

3D-SDF for NP0072004 (Cassialoin)

PDB for NP0072004 (Cassialoin)

3D PDB for NP0072004 (Cassialoin)

SMILES for NP0072004 (Cassialoin)

INCHI for NP0072004 (Cassialoin)

Structure for NP0072004 (Cassialoin)

3D Structure for NP0072004 (Cassialoin)