(-)-Candidone
Basic information
- CAS
77727-18-5- Standard SMILES
COc1cc(OC)c2c(c1CC=C(C)C)O[C@H](c1ccccc1)CC2=O- InChIKey
JYESOAFLKFHYHP-SFHVURJKSA-N- Molecular formula
- C22H24O4
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.16745924
Overview
Candidone is a member of flavanones.
Names & identifiers
- Preferred name
- (-)-Candidone
- IUPAC
- (2S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
- English name
- Candidone
- Molecular formula
- C22H24O4
- Molecular weight
- 352.42
Names & synonyms
(-)-CandidoneRefChem:390950candidone77727-18-5(2S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one(S)-5,7-Dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenylchroman-4-one4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dimethoxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-, (2S)-CHEMBL454844orb1992374SCHEMBL30595629DTXSID40998932CHEBI:187753
Show more names
AKOS040734364Candidone, >=95% (LC/MS-ELSD)T1242275,7-Dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one(2S)-5,7-Dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one
Database identifiers
- CAS
77727-18-5- PubChem CID
- 157102
- DTXSID
DTXSID40998932- ChEMBL
CHEMBL454844- ChEBI
CHEBI:187753- EC Number
- 804-743-9
- Nikkaji
- J3.764.649K
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 504
Physicochemical properties
- Melting point
- 97 · 97-100 °C
- Boiling point
- 520 · 520.0±50.0 °C(Predicted)
- Density
- 1.13 · 1.130±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- form
- solid
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChI
- 1S/C22H24O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,18H,11-12H2,1-4H3/t18-/m0/s1
- InChIKey
- JYESOAFLKFHYHP-SFHVURJKSA-N
- SMILES
- COc1cc(OC)c2C(=O)C[C@H](Oc2c1C\C=C(\C)C)c3ccccc3
- UNSPSC Code
- 12352205 · 12352205
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410
- Precautionary statements
- 273 · P273-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- risk_code
- 50
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- N
- safety_code
- 61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P273-P501
Chemistry & industry
Applications
Uses(-)-Candidone is an antibacterial agent used in the treatment of multi-drug resistant (MDR) Gram-negative phenotypes. Cytotoxic agent.
Additional notes
DefinitionChEBI: Candidone is a member of flavanones.
Suppliers
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Related reactions
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Compound notes
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