NP-MRD: Showing NP-Card for Aloe emodin (NP0051582)

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Record Information

Version

2.0

Created at

2022-04-27 22:53:32 UTC

Updated at

2022-04-27 22:53:32 UTC

NP-MRD ID

NP0051582

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aloe emodin

Description

Aloeemodin, also known as rhabarberone, 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. Thus, aloeemodin is considered to be an aromatic polyketide lipid molecule. Aloeemodin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Aloeemodin has been detected, but not quantified in, green vegetables. Aloe emodin is found in Aloe arborescens , Aloe berhana, Aloe castellorum, Aloe elgonica, Aloe ferox , Aloe marlothii , Aloe megalacantha, Aloe pulcherrima , Aloe rivae, Aloe spp. , Aloe striata, Aloe succotrina, Aloe turkanensis, Aloe barbadensis , Aloe vera var.chinensis , Asphodelus aestivus, Asphodelus albus, Asphodelus fistulosus, Asphodelus microcarpus , Berchemia floribunda , Callisia fragrans, Cassia acutifolia , Cassia angustifolia , Cassia grandis , Cassia javanica, Cassia mimosoides , Cassia occidentalis , Cassia senna , Cassia tora , Frangula alnus, Isatis indigotica , Kniphofia isoetifolia, Oroxylum indicum , Pheum palmatum, Picramnia antidesma , Picramnia hirsuta, Rhamnus alaternus , Rhamnus davurica, Rhamnus purshiana , Rhamnus purshianus bark, Rheum emodi , Rheum kialense, Rheum officinale , Rheum palmatum , Rheum rhabarbarum, Rheum spp., Rheum tanguticum , Rheum undulatum , Rumex cristatus, Rumex dentatus , Rumex patientia , Rumex scutatus , Selaginella delicatula, Senna alata, Senna alexandrina, Senna didymobotrya, Cassia obtusifolia , Senna petersiana, Senna reticulata, Spatholobus suberectus, Tectona grandis and Xanthorrhoea australis . Aloe emodin was first documented in 2013 (PMID: 22931417). This could make aloeemodin a potential biomarker for the consumption of these foods (PMID: 24685589) (PMID: 24707862).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0821    2.6464    0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    1.4532    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024    1.1527    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    2.1463    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    1.8321    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354    0.5417    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.4949    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -1.7324   -0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -0.1663    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -1.2024   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -2.3788   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -0.8693   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -1.8522   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -3.1556   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -1.4897   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -0.2100    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    0.2012    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    1.5548    0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    0.7326    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    0.4476    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    3.1540    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158    2.6151    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899    0.3047    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -2.5934   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -3.6890   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112   -2.2634   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -0.1022   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.3832    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238    2.0445   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    1.7558    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 16  1  0
 16 19  2  0
 19 20  1  0
 20 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  3  2  1  0
  2  1  2  0
 15 16  1  0
  7  9  1  0
  2 20  1  0
 18 29  1  0
 17 27  1  0
 17 28  1  0
 19 30  1  0
 14 25  1  0
 15 26  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
M  END

  Mrv0541 05061305322D          

 20 22  0  0  0  0            999 V2000
    5.0013    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
    5.0013    2.0625    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
    0.7145    2.0625    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
    3.5724    1.2375    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  2  0  0  0  0
 11  5  2  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0051582

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2

> <INCHI_KEY>
YDQWDHRMZQUTBA-UHFFFAOYSA-N

> <FORMULA>
C15H10O5

> <MOLECULAR_WEIGHT>
270.2369

> <EXACT_MASS>
270.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.50761806525199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dihydroxy-3-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.844225664

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.663975685695638

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.000869342448025

> <JCHEM_PKA_STRONGEST_BASIC>
-2.945233505196912

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
71.9287

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aloe emodin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1   10                                                       
CONECT    4    7    9                                                       
CONECT    5    7   11                                                       
CONECT    6    7   16                                                       
CONECT    7    4    5    6                                                  
CONECT    8    2   12   14                                                  
CONECT    9    4   13   14                                                  
CONECT   10    3   12   17                                                  
CONECT   11    5   13   18                                                  
CONECT   12    8   10   15                                                  
CONECT   13    9   11   15                                                  
CONECT   14    8    9   19                                                  
CONECT   15   12   13   20                                                  
CONECT   16    6                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   14                                                            
CONECT   20   15                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

View in JSmol

Synonyms

Value	Source
1,8-Dihydroxy-3-hydroxymethylanthraquinone	ChEBI
3-(Hydroxymethyl)chrysazin	ChEBI
Aloe-emodin	ChEBI
Rhabarberone	ChEBI
Aloeemodin	ChEBI
1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione	HMDB
1,8-Dihydroxy-3-(hydroxymethyl)anthra-9,10-quinone	HMDB
1,8-Dihydroxy-3-(hydroxymethyl)anthraquinone	HMDB
1,8-Dihydroxy-3-hydroxymethyl-9,10-anthracenedione, 9ci	HMDB
1,8-Dihydroxy-3-hydroxymethyl-anthraquinone	HMDB
3-Hydroxymethylchrysazine	HMDB
Rottlerin?	HMDB
Aloe emodin	MeSH

Chemical Formula

C₁₅H₁₀O₅

Average Mass

270.2369 Da

Monoisotopic Mass

270.05282 Da

IUPAC Name

1,8-dihydroxy-3-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione

Traditional Name

aloe emodin

CAS Registry Number

Not Available

SMILES

OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O

InChI Identifier

InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2

InChI Key

YDQWDHRMZQUTBA-UHFFFAOYSA-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 berhana	Plant	KNApSAcK
Aloe castellorum	LOTUS Database	35616633
Aloe elgonica	Plant	KNApSAcK
Aloe ferox	Plant	KNApSAcK
Aloe marlothii	Plant	KNApSAcK
Aloe megalacantha	Plant	KNApSAcK
Aloe pulcherrima	Plant	KNApSAcK
Aloe rivae	Plant	KNApSAcK
Aloe spp.	Plant	KNApSAcK
Aloe striata	Plant	KNApSAcK
Aloe succotrina	LOTUS Database	35616633
Aloe turkanensis	Plant	KNApSAcK
Aloe vera	Plant	KNApSAcK
Aloe vera var.chinensis	Plant	KNApSAcK
Asphodelus aestivus	LOTUS Database	35616633
Asphodelus albus	LOTUS Database	35616633
Asphodelus fistulosus	LOTUS Database	35616633
Asphodelus microcarpus	Plant	KNApSAcK
Berchemia floribunda	Plant	KNApSAcK
Callisia fragrans	LOTUS Database	35616633
Cassia acutifolia	Plant	KNApSAcK
Cassia angustifolia	Plant	KNApSAcK
Cassia grandis	Plant	KNApSAcK
Cassia javanica	LOTUS Database	35616633
Cassia mimosoides	Plant	KNApSAcK
Cassia occidentalis	Plant	KNApSAcK
Cassia senna	Plant	KNApSAcK
Cassia tora	Plant	KNApSAcK
Frangula alnus	LOTUS Database	35616633
Isatis tinctoria	Plant	KNApSAcK
Kniphofia isoetifolia	LOTUS Database	35616633
Oroxylum indicum	Plant	KNApSAcK
Pheum palmatum	-	KNApSAcK
Picramnia antidesma	Plant	KNApSAcK
Picramnia hirsuta	LOTUS Database	35616633
Rhamnus alaternus	Plant	KNApSAcK
Rhamnus davurica	Plant	KNApSAcK
Rhamnus purshiana	Plant	KNApSAcK
Rhamnus purshianus bark	Plant	KNApSAcK
Rheum australe	Plant	KNApSAcK
Rheum kialense	LOTUS Database	35616633
Rheum officinale	Plant	KNApSAcK
Rheum palmatum	Plant	KNApSAcK
Rheum rhabarbarum	LOTUS Database	35616633
Rheum spp.	Plant	KNApSAcK
Rheum tanguticum	Plant	KNApSAcK
Rheum undulatum	Plant	KNApSAcK
Rumex cristatus	LOTUS Database	35616633
Rumex dentatus	Plant	KNApSAcK
Rumex patientia	Plant	KNApSAcK
Rumex scutatus	Plant	KNApSAcK
Selaginella delicatula	LOTUS Database	35616633
Senna alata	LOTUS Database	35616633
Senna alexandrina	LOTUS Database	35616633
Senna didymobotrya	LOTUS Database	35616633
Senna obtusifolia	Plant	KNApSAcK
Senna petersiana	LOTUS Database	35616633
Senna reticulata	LOTUS Database	35616633
Spatholobus suberectus	LOTUS Database	35616633
Tectona grandis	Plant	KNApSAcK
Xanthorrhoea australis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

aromatic primary alcohol (CHEBI:2607 )
dihydroxyanthraquinone (CHEBI:2607 )
Anthracenes and phenanthrenes (C10294 )
Anthraquinone type (C10294 )
Anthracenes and phenanthrenes (LMPK13040002 )

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	2.39	ALOGPS
logP	2.84	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.93 m³·mol⁻¹	ChemAxon
Polarizability	26.51 Å³	ChemAxon
Number of Rings	3	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

HMDB0030829

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002785

KNApSAcK ID

C00002789

Chemspider ID

Not Available

KEGG Compound ID

C10294

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aloe_emodin

METLIN ID

Not Available

PubChem Compound

10207

PDB ID

Not Available

ChEBI ID

2607

Good Scents ID

Not Available

References

General References

Lu JJ, Bao JL, Wu GS, Xu WS, Huang MQ, Chen XP, Wang YT: Quinones derived from plant secondary metabolites as anti-cancer agents. Anticancer Agents Med Chem. 2013 Mar;13(3):456-63. [PubMed:22931417 ]
Hu B, Zhang H, Meng X, Wang F, Wang P: Aloe-emodin from rhubarb (Rheum rhabarbarum) inhibits lipopolysaccharide-induced inflammatory responses in RAW264.7 macrophages. J Ethnopharmacol. 2014 May 14;153(3):846-53. doi: 10.1016/j.jep.2014.03.059. Epub 2014 Mar 29. [PubMed:24685589 ]
Chen R, Zhang J, Hu Y, Wang S, Chen M, Wang Y: Potential antineoplastic effects of Aloe-emodin: a comprehensive review. Am J Chin Med. 2014;42(2):275-88. doi: 10.1142/S0192415X14500189. [PubMed:24707862 ]

Showing NP-Card for Aloe emodin (NP0051582)

MOL for NP0051582 (Aloe emodin)

3D MOL for NP0051582 (Aloe emodin)

3D SDF for NP0051582 (Aloe emodin)

3D-SDF for NP0051582 (Aloe emodin)

PDB for NP0051582 (Aloe emodin)

3D PDB for NP0051582 (Aloe emodin)

SMILES for NP0051582 (Aloe emodin)

INCHI for NP0051582 (Aloe emodin)

Structure for NP0051582 (Aloe emodin)

3D Structure for NP0051582 (Aloe emodin)