Basic information
- CAS
578-72-3- Standard SMILES
CC(C)=CCc1c(O)cc2oc(C)cc(=O)c2c1O- InChIKey
DTNGBIGBPPPNNB-UHFFFAOYSA-N- Molecular formula
- C15H16O4
- Average molar mass
- 260.28 g/mol
- Monoisotopic mass
- 260.10485899
Overview
Peucenin has been reported in Cedrelopsis grevei, Harrisonia abyssinica, and other organisms with data available.
Names & identifiers
- Preferred name
- Peucenin
- IUPAC
- 5,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)chromen-4-one
- English name
- 5,7-Dihydroxy-2-methyl-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
- Molecular formula
- C15H16O4
- Molecular weight
- 260.29
Names & synonyms
Peucenin578-72-36537KW8ZQY4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-methyl-6-(3-methyl-2-butenyl)-Chromone, 5,7-dihydroxy-2-methyl-6-(3-methyl-2-butenyl)-RefChem:10946375,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)chromen-4-one5,7-Dihydroxy-2-methyl-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one5,7-Dihydroxy-2-methyl-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-oneSpectrum_000553SpecPlus_000018Spectrum2_000344
Show more names
72. 3-Amino-2-(dimethylaminomethyl)benzoic acid4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-methyl-6-(3-methyl-2-buten-1-yl)-
Spectrum3_000095Spectrum4_001371Spectrum5_000042UNII-6537KW8ZQYBSPBio_001650KBioGR_001662KBioSS_001033SPECTRUM100528
Database identifiers
- CAS
578-72-3- PubChem CID
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 420
Experimental & physicochemical properties
Collision Cross Section
154.2 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
153.84 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- FDA UNII
- 6537 KW8ZQY · 6537KW8ZQY
Chemistry & industry
Suppliers2 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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