2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-phenylpropyl)-, (S)- (CED0186617)

Record Information
Version1.0
Creation Date2026-04-06 04:19:45 UTC
Update Date2026-04-06 04:19:45 UTC
Accession NumberCHEM117480
Identification
Common Name2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-phenylpropyl)-, (S)-
ClassSmall Molecule
Description
2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-phenylpropyl)-, (S)- belongs to the hydroxycoumarins, a subclass of coumarins and derivatives within the organic compounds. This phenylpropanoids and polyketides superclass member has the formula C18H16O3 and an average molecular weight of 280.32 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC18H16O3
Average Molecular Mass280.323 g/mol
Monoisotopic Mass280.110 g/mol
CAS Registry Number3770-63-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC[C@@H](C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O
InChI IdentifierInChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3/t13-/m0/s1
InChI KeyDQDAYGKTZFIW-ZDUSSCGKSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
245.0Log mg/kg[140:440]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
696NanotechnologyIndustrial manufacturing & chemical processingNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureVitamin K epoxide reductase complex subunit 1Q6TEK4Rattus norvegicusPredicted (SEA)0.0778492
Vitamin K epoxide reductase complex subunit 1 structureClick to view 3D structureVitamin K epoxide reductase complex subunit 1Q9BQB6HumansPredicted (SEA)0.155698
NAD(P)H dehydrogenase [quinone] 1 structureClick to view 3D structureNAD(P)H dehydrogenase [quinone] 1P05982Rattus norvegicusPredicted (SEA)0.155698
Click to view 3D structurePol polyproteinQ72874Human immunodeficiency virus 1Predicted (SEA)14.0907
NAD(P)H dehydrogenase [quinone] 1 structureClick to view 3D structureNAD(P)H dehydrogenase [quinone] 1P15559HumansPredicted (SEA)0.389246
Click to view 3D structureVitamin K epoxide reductase complex subunit 1Q6B4J2Bos taurusPredicted (SEA)0.311397
Click to view 3D structureProtein phosphatase EYA3Q99504HumansPredicted (SEA)0.778492
Albumin structureClick to view 3D structureAlbuminP02768HumansPredicted (SEA)21.9535
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)415.403
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)130.865
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)125.337
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)152.662
Poly [ADP-ribose] polymerase tankyrase-1 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-1O95271HumansPredicted (SEA)30.2055
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)204.276
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)403.726
Click to view 3D structureGag-Pol polyproteinQ7ZJM1Human immunodeficiency virus 1Predicted (SEA)30.7504
Click to view 3D structureLong-chain-fatty-acid--CoA ligase 6Q9UKU0HumansPredicted (SEA)7.47353
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)47.8773
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)395.241
G-protein coupled receptor 35 structureClick to view 3D structureG-protein coupled receptor 35Q9HC97HumansPredicted (SEA)20.7857
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)150.249
Poly [ADP-ribose] polymerase tankyrase-2 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-2Q9H2K2HumansPredicted (SEA)44.4519
Pyruvate kinase PKM structureClick to view 3D structurePyruvate kinase PKMP14618HumansPredicted (SEA)12.378
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)283.138
Click to view 3D structureAldo-keto reductase family 1 member B1P07943Rattus norvegicusPredicted (SEA)40.0145
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available