Geraldol
Basic information
- CAS
21511-25-1- Standard SMILES
COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O- InChIKey
WRFQRUBJBPLPAM-UHFFFAOYSA-N- Molecular formula
- C16H12O6
- Average molar mass
- 300.26 g/mol
- Monoisotopic mass
- 300.0633881
Overview
Geraldol has been reported in Anthyllis vulneraria, Strychnos spinosa, and other organisms with data available.
Names & identifiers
- Preferred name
- Geraldol
- IUPAC
- 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
- English name
- GERALDOL
- Molecular formula
- C16H12O6
- Molecular weight
- 300.26
Names & synonyms
Geraldol21511-25-13,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one2KR35TI2XV3,7,4'-Trihydroxy-3'-methoxyflavoneUNII-2KR35TI2XVDTXSID301758514H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-EINECS 244-414-13,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE3,4',7-trihydroxy-3'-methoxyflavoneRefChem:142967
Show more names
Aids098165Aids-098165GERALDOL hplc3-O-MethylfisetinGERALDOL WITH HPLCFisetin 3-methylether3,4',7-TRIHYDROXY-3'METHOXYFLAVONE
DTXCID0098342244-414-1WRFQRUBJBPLPAM-UHFFFAOYSA-N3'-Methoxy-3,7,4'-trihydroxyflavoneMFCD000173113,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one3,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyronegeraldo l
Database identifiers
- CAS
21511-25-1- PubChem CID
- 5482101
- DTXSID
DTXSID30175851- ChEMBL
CHEMBL509256- UNII
- 2KR35TI2XV
- EC Number
- 244-414-1
- Nikkaji
- J226.217G
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 96.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 473
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 300 °C · >300°C
- Boiling point
- 559.8 · 559.8±50.0 °C(Predicted)
- Density
- 1.538 · 1.538±0.06 g/cm3(Predicted)
- pka
- 6.82 · 6.82±0.40(Predicted)
- form
- powder
- color
- Yellow
- InChI
- InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3
- InChIKey
- WRFQRUBJBPLPAM-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(O)C(OC)=C2)OC2=CC(O)=CC=C2C(=O)C=1O
- LogP
- 2.767 · 2.767 (est)
- FDA UNII
- 2 KR35TI2XV · 2KR35TI2XV
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 ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 3
- hs_code
- 2939799090
- hazard_code
- Xi
Chemistry & industry
Pharmacology
Metabolism/MetabolitesGeraldol has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid.
Applications
Uses3'-Methoxy-3,7,4'-trihydroxyflavone (cas# 21511-25-1) is a useful research chemical.
Uses3-O-Methylfisetin is a flavonoid with antimalarial activity.
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Compound notes
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