NP-MRD: Showing NP-Card for Aloe resin B (NP0051408)

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Record Information

Version

1.0

Created at

2022-04-27 22:47:15 UTC

Updated at

2022-04-27 22:47:15 UTC

NP-MRD ID

NP0051408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aloe resin B

Description

ZINC239309358 belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Aloe resin B is found in Aloe arborescens , Aloe castanea, Aloe ferox , Aloe marlothii , Aloe rupestris, Aloe saponaria , Aloe spp. , Aloe striata, Aloe barbadensis , Aloe vera var. chinensis and Rumex nepalensis . Based on a literature review very few articles have been published on ZINC239309358.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200472D          

 28 30  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  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
    0.0000    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  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
    2.8579   -1.6500    0.0000 C   0  0  0  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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  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
  7 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 10 15  1  1  0  0  0
  9 16  1  1  0  0  0
  8 17  1  6  0  0  0
  5 18  1  0  0  0  0
  3 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.7770   -3.1816    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277   -1.9103    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -1.3595    1.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4108   -1.3291   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -0.0486   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    1.1311   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    2.3204   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    3.3852   -0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    2.3029    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    3.4762    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    4.7691    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    3.4142    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    2.2225    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    2.2030    1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    0.9867    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -0.2447    0.8489 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5820    0.0175    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -1.1200   -0.0452 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6692   -0.6632   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967   -1.8108   -0.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -2.0026   -1.1114 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1354   -1.7160   -2.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -1.8843   -1.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7316   -0.8450   -1.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -1.5301    0.4215 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3486   -2.5614    1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    1.0722    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544    0.0248    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7679   -3.0360    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -4.0339    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136   -3.4453   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374   -1.1047   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -2.0762   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574    1.0953   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    5.5722    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    5.0121   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981    4.8874    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    4.3554    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    3.0195    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -0.3567    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002   -1.7426    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -0.0547   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033   -0.1330    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -2.2496    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -3.0580   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -0.7763   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -2.7998   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -0.0851   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -1.7091    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -2.3995    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 15 27  2  0
 27 28  1  0
 28  5  1  0
 27  9  1  0
 25 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  1
 18 41  1  1
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  1
 22 46  1  0
 23 47  1  6
 24 48  1  0
 25 49  1  6
 26 50  1  0
M  END


  Mrv1652304282200472D          

 28 30  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  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
    0.0000    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  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
    2.8579   -1.6500    0.0000 C   0  0  0  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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  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
  7 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 10 15  1  1  0  0  0
  9 16  1  1  0  0  0
  8 17  1  6  0  0  0
  5 18  1  0  0  0  0
  3 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CC1=CC(=O)C2=C(C)C=C(O)C([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15+,16+,17-,19+/m1/s1

> <INCHI_KEY>
HKIKAXXIWJHWLY-QEVGBQTESA-N

> <FORMULA>
C19H22O9

> <MOLECULAR_WEIGHT>
394.376

> <EXACT_MASS>
394.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.47847207088443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.9880979553333329

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.561112843037282

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.198752279982282

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192629211438

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
96.83409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2    6   24                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10                                                            
CONECT   16    9                                                            
CONECT   17    8                                                            
CONECT   18    5                                                            
CONECT   19    3                                                            
CONECT   20    2   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23    1                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₉

Average Mass

394.3760 Da

Monoisotopic Mass

394.12638 Da

IUPAC Name

7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

Traditional Name

7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

CAS Registry Number

Not Available

SMILES

CC(=O)CC1=CC(=O)C2=C(C)C=C(O)C([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2O1

InChI Identifier

InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15+,16+,17-,19+/m1/s1

InChI Key

HKIKAXXIWJHWLY-QEVGBQTESA-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
Aloe arborescens	Plant	KNApSAcK
Aloe castanea	Plant	KNApSAcK
Aloe ferox	Plant	KNApSAcK
Aloe marlothii	Plant	KNApSAcK
Aloe rupestris	Plant	KNApSAcK
Aloe saponaria	Plant	KNApSAcK
Aloe spp.	Plant	KNApSAcK
Aloe striata	Plant	KNApSAcK
Aloe vera	Plant	KNApSAcK
Aloe vera var. chinensis	Plant	KNApSAcK
Rumex nepalensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
Chromone
C-glycosyl compound
1-benzopyran
Benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	-0.12	ALOGPS
logP	-0.99	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.83 m³·mol⁻¹	ChemAxon
Polarizability	38.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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

124719582

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Aloe resin B (NP0051408)

MOL for NP0051408 (Aloe resin B)

3D MOL for NP0051408 (Aloe resin B)

3D SDF for NP0051408 (Aloe resin B)

3D-SDF for NP0051408 (Aloe resin B)

PDB for NP0051408 (Aloe resin B)

3D PDB for NP0051408 (Aloe resin B)

SMILES for NP0051408 (Aloe resin B)

INCHI for NP0051408 (Aloe resin B)

Structure for NP0051408 (Aloe resin B)

3D Structure for NP0051408 (Aloe resin B)