Basic information
- CAS
479-91-4- Standard SMILES
COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O- InChIKey
PJQLSMYMOKWUJG-UHFFFAOYSA-N- Molecular formula
- C19H18O8
- Average molar mass
- 374.3 g/mol
- Monoisotopic mass
- 374.10016754
Overview
Casticin is a tetramethoxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6, 7 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii. It has a role as an apoptosis inducer and a plant metabolite. It is a dihydroxyflavone and a tetramethoxyflavone. It is functionally related to a quercetagetin.
Names & identifiers
- Preferred name
- Casticin
- IUPAC
- 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one
- English name
- CASTICIN
- Molecular formula
- C19H18O8
- Molecular weight
- 374.34
Names & synonyms
CasticinVitexicarpin479-91-45-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-oneQuercetagetin 3,6,7,4'-tetramethyl ether3',5-Dihydroxy-3,4',6,7-tetramethoxyflavone3,6,7,4'-Tetra-O-methyl-5,3'-dihydroxyflavoneDTXSID80197326753GT729OUCHEBI:693554H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-RefChem:31884
Show more names
CasticineCASTICIN(P)VITEXICARPIMCasticin (6CI)Casticin (25 mg)CASTICIN WITH HPLCCASTICIN USP/EP/BPCASTICIN 479-91-4
DTXCID90119817Casticin(Vitexicarpin)MFCD002104815,3'-dihydroxy-3,6,7,4'-tetramethoxyflavone5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-oneCASTICIN [USP-RS]Casticin, analytical standard5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 576
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Melting Point186 - 187 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 186 · 186-187 °C
- Boiling point
- 617.7 · 617.7±55.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 1 mg/mL, · ethanol: soluble1mg/mL, clear, colorless to light yellow
- form
- Solid
- pka
- 6.13 · 6.13±0.40(Predicted)
- color
- Yellow
- BRN
- 1300392 · 1300392
- Major Application
- pharmaceutical (small molecule)
- InChI
Safety & regulation
Safety data
- wgk
- 3
- hs_code
- 29329990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
UsesCasticin is a biological compound known to induce human glioma cell death through an apoptotic mechanism and disruption of the mitotic cycle.
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都曼思特生物科技有限公司18010516991 · [email protected]
南京普怡生物科技有限公司13814510036 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
江苏永健医药科技有限公司17701422015
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
成都市久鼎化学技术有限公司18584079237 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Related reactions
1 records
Compound notes
Loading…