Abscisic acid

Basic Info

FADB-China IDC0440
Substance NameAbscisic acid
Substance Chinese Name脱落酸
Molecular NameAbscisic acid
Molecular Chinese Name脱落酸
2D StructureNo image
CAS Number14375-45-2
PubChem CID5375199
FormulaC15H20O4
IUPAC Name(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
InChI KeyJLIDBLDQVAYHNE-LXGGSRJLSA-N
InChIInChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-
Canonical SMILES

CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C

Isomeric SMILES

CC1=CC(=O)CC(C1(/C=C/C(=C\C(=O)O)/C)O)(C)C

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesReduce cost
Molecular Synonyms
        
            ABSCISIC ACID
        
            14375-45-2
        
            (+/-)-Abscisic acid
        
            Abscisinsaeure
        
            Acido abscisico
        
            Acide abscissique
        
            (+)-Abscisic acid
        
            2-cis-abscisic acid
        
            (RS)-Abscisic acid
        
            Abszisinsaeure
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight264.32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Complexity494
Monoisotopic Mass264.13615912
Exact Mass264.13615912
XLogP1.6
Formal Charge0
Heavy Atom Count19
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.5562
Human Intestinal AbsorptionHIA+0.9647
Caco-2 PermeabilityCaco2+0.6017
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.6400
Non-inhibitor0.9497
Renal Organic Cation TransporterNon-inhibitor0.9306
Distribution
Subcellular localizationMitochondria0.8663
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8679
CYP450 2D6 SubstrateNon-substrate0.8987
CYP450 3A4 SubstrateSubstrate0.6298
CYP450 1A2 InhibitorNon-inhibitor0.9535
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9441
CYP450 2C19 InhibitorNon-inhibitor0.9377
CYP450 3A4 InhibitorNon-inhibitor0.9097
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9557
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9832
Non-inhibitor0.9593
AMES ToxicityNon AMES toxic0.8598
CarcinogensNon-carcinogens0.8479
Fish ToxicityHigh FHMT0.6957
Tetrahymena Pyriformis ToxicityHigh TPT0.5092
Honey Bee ToxicityHigh HBT0.8285
BiodegradationNot ready biodegradable0.6133
Acute Oral ToxicityIII0.6395
Carcinogenicity (Three-class)Non-required0.5812

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9461LogS
Caco-2 Permeability0.9547LogPapp, cm/s
Rat Acute Toxicity2.5680LD50, mol/kg
Fish Toxicity1.7258pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1677pIGC50, ug/L

Related Foods

FADB-China ID F0109
Food Image No Pictures
Food Name Fruit juice
Food Chinese Name 果汁
Food Type Processed food
References Structural identification of compounds for use in the detection of juice-to-juice debasing between apple and pear juices

Potential Illegal Additives

ID Structure Name Source PubChem Link


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Vomifoliol		 

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Ac1L98Yq		 

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References

TitleDOI/PubMed/ISSN
Structural identification of compounds for use in the detection of juice-to-juice debasing between apple and pear juices. 28958538
Structural identification of compounds for use in the detection of juice-to-juice debasing between apple and pear juices