Basic information
- CAS
478-45-5- Standard SMILES
O=C(O)c1ccc(O)c2c1C(=O)c1cc(O)cc(O)c1C2=O- InChIKey
CUUCCKPDUGAXQQ-UHFFFAOYSA-N- Molecular formula
- C15H8O7
- Average molar mass
- 300.22 g/mol
- Monoisotopic mass
- 300.02700259
Overview
Emodicacid is a member of anthracenes.
Names & identifiers
- Preferred name
- 4,5,7-Trihydroxy-9,10-dioxo-9,10-dihydroanthracene-1-carboxylic acid
- IUPAC
- 4,5,7-trihydroxy-9,10-dioxoanthracene-1-carboxylic acid
- English name
- Emodicacid
- Molecular formula
- C15H8O7
- Molecular weight
- 300.22
Names & synonyms
EMODICACID4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-1-carboxylic acid4,5,7-trihydroxy-9,10-dioxoanthracene-1-carboxylic acid4,5,7-Trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acidCCRIS 5311BRN 26686099,10-Dihydro-4,5,7-trihydroxy-9,10-dioxoanthroic acidDTXSID80963942CHEBI:165183ANTHROIC ACID, 9,10-DIHYDRO-4,5,7-TRIHYDROXY-9,10-DIOXO-MFCD01664529AKOS030242566
Show more names
Emodinic acidAloe Emodin Impurity 19,10-Dihydro-4,5,7-trihydroxy-9,10-dioxo-2-anthracenecarboxylic acid2-Anthracenecarboxylic acid, 9,10-dihydro-4,5,7-trihydroxy-9,10-dioxo-
DA-52876SY4214353-10-00-04829 (Beilstein Handbook Reference)4,5,7-trihydroxy-9,10-diketo-anthracene-1-carboxylic acid
Database identifiers
- CAS
478-45-5
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 516
Physicochemical properties
- Melting point
- 345 · 345-350 °C (decomp)(Solv: acetic acid (64-19-7))
- Boiling point
- 703.8 · 703.8±60.0 °C(Predicted)
- Density
- 1.798 · 1.798±0.06 g/cm3(Predicted)
- pka
- 3.1 · 3.10±0.20(Predicted)
- LogP
- 2.941 · 2.941 (est)
Chemistry & industry
Applications
UsesEmodic acid (NSC624610) is an anthraquinone compound isolated from A. microcarpus, which can inhibit the proliferation of cancer cells by inhibiting the activity of NF-κB. Emodic acid can also inhibit the phosphorylation of p38, ERK and JNK, the secretion of tumor-promoting cytokines IL-1β and IL-6, and the expression of VEGF and MMP, thereby inhibiting the invasion and migration potential of cancer cells[1].
Suppliers8 total
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
韶远科技(上海)有限公司4000665055 · [email protected]
河南普赛化工产品有限公司0371-63357898 · [email protected]
深圳菲斯生物科技有限公司0755-4000505016 13380397412 · [email protected]
Accela ChemBio Inc.+1-858-6993322 +86-18019713315 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
武汉丽合智造生物科技有限公司18971458902 · [email protected]
Additional notes
DefinitionChEBI: Emodicacid is a member of anthracenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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