Details of the Drug

General Information of Drug (ID: DMPTY8S)

Drug Name

Aloe-emodin

Synonyms

Aloe-emodin; Aloe emodin; 481-72-1; Aloeemodin; Aloe-emodine; Rhabarberone; EMODINE; 3-Hydroxymethylchrysazin; 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione; 3-Hydroxymethylchrysazine; 1,8-Dihydroxy-3-hydroxymethylanthraquinone; 1,8-Dihydroxy-3-(hydroxymethyl)anthraquinone; NSC 38628; 1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione; UNII-C8IYT9CR7C; 9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)-; CCRIS 3526; EINECS 207-571-7; C8IYT9CR7C; 3-(Hydroxymethyl)chrysazin; BRN 2059062; CHEMBL40275; CHEBI:2607

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

270.24

Topological Polar Surface Area (xlogp)

1.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C15H10O5
IUPAC Name: 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
Canonical SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO
InChI: 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
InChIKey: YDQWDHRMZQUTBA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10207
ChEBI ID: CHEBI:2607
CAS Number: 481-72-1
TTD ID: D09BUG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fatty aldehyde dehydrogenase (ALDH3A2)	TTB6UM0	AL3A2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Elgonica-Dimers A and B, Two Potent Alcohol Metabolism Inhibitory Constituents of Aloe arborescens J. Nat. Prod. 60(11):1180-1182 (1997).
2	Pharmacological treatment of alcohol dependence: target symptoms and target mechanisms. Pharmacol Ther. 2006 Sep;111(3):855-76.
3	Diverse Mechanisms of Antiepileptic Drugs in the Development Pipeline. Epilepsy Res. 2006 June; 69(3): 273-294.
4	Exploring the structural requirements for inhibition of the ubiquitin E3 ligase breast cancer associated protein 2 (BCA2) as a treatment for breast... J Med Chem. 2010 Apr 8;53(7):2757-65.
5	Aldehyde dehydrogenase inhibitors: alpha,beta-acetylenic N-substituted aminothiolesters are reversible growth inhibitors of normal epithelial but i... Eur J Med Chem. 2008 May;43(5):906-16.