FADB-China

FADB-China ID	C0349
Substance Name	Zeranol
Substance Chinese Name	玉米赤霉醇
Molecular Name	Zearalanone
Molecular Chinese Name	玉米赤霉酮
2D Structure
CAS Number	5975-78-0
PubChem CID	108003
Formula	C18H24O5
IUPAC Name	(4S)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
InChI Key	APJDQUGPCJRQRJ-LBPRGKRZSA-N
InChI	InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m0/s1
Canonical SMILES	CC1CCCC(=O)CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1
Isomeric SMILES	C[C@H]1CCCC(=O)CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1
CFM-ID 3.0	URL Link
Related links	Planting/breeding
Addition Purposes	Growth-promoting
Molecular Synonyms	Zearalanone Zanone 5975-78-0 (S)-Zearalanone UNII-133DU2F2VS CCRIS 9235 MLS000069626 P 1502 SMR000058193 133DU2F2VS
Data Uploader	Shuyu Ouyang
Update Date	Aug 12, 2019 10:14

Property Name	Property Value
Molecular Weight	320.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Complexity	408
Monoisotopic Mass	320.16237387
Exact Mass	320.16237387
XLogP	3.9
Formal Charge	0
Heavy Atom Count	23
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.6124
Human Intestinal Absorption	HIA+	0.8410
Caco-2 Permeability	Caco2+	0.6328
P-glycoprotein Substrate	Substrate	0.6909
P-glycoprotein Inhibitor	Non-inhibitor	0.9914
P-glycoprotein Inhibitor	Non-inhibitor	0.9525
Renal Organic Cation Transporter	Non-inhibitor	0.8902
Distribution
Subcellular localization	Mitochondria	0.6993
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7156
CYP450 2D6 Substrate	Non-substrate	0.8090
CYP450 3A4 Substrate	Non-substrate	0.5272
CYP450 1A2 Inhibitor	Inhibitor	0.6923
CYP450 2C9 Inhibitor	Non-inhibitor	0.8299
CYP450 2D6 Inhibitor	Non-inhibitor	0.9089
CYP450 2C19 Inhibitor	Non-inhibitor	0.7884
CYP450 3A4 Inhibitor	Inhibitor	0.6451
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9477
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8809
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8366
AMES Toxicity	Non AMES toxic	0.9152
Carcinogens	Non-carcinogens	0.9508
Fish Toxicity	High FHMT	0.9352
Tetrahymena Pyriformis Toxicity	High TPT	0.9382
Honey Bee Toxicity	High HBT	0.6302
Biodegradation	Ready biodegradable	0.5675
Acute Oral Toxicity	III	0.4663
Carcinogenicity (Three-class)	Non-required	0.7332

Model	Value	Unit
Aqueous solubility	-2.9386	LogS
Caco-2 Permeability	0.5771	LogPapp, cm/s
Rat Acute Toxicity	1.8518	LD50, mol/kg
Fish Toxicity	0.9398	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8703	pIGC50, ug/L

Related Foods

FADB-China ID	F0080
Food Image
Food Name	Milk
Food Chinese Name	牛奶
Food Type	Non-processed food
References	List of non-edible substances that may be illegally added in food (fourth batch)

FADB-China ID	F0070
Food Image
Food Name	Pork, red meat and liver
Food Chinese Name	猪肉、牛羊肉及肝脏
Food Type	Non-processed food
References	List of non-edible substances that may be illegally added in food (fourth batch)

Name	Source	PubChem Link
Taleranol	OpenFoodTox, ToxCast & Tox21 Chemicals, National Health Commission of the People's Republic of China, ToxinDB, CAC Veterinary Drug, T3DB	Link
Alpha-Zearalanol	OpenFoodTox, ToxCast & Tox21 Chemicals, National Health Commission of the People's Republic of China, ToxinDB, CAC Veterinary Drug, T3DB	Link
Beta-Zearalanol	OpenFoodTox, ToxCast & Tox21 Chemicals, National Health Commission of the People's Republic of China, ToxinDB, CAC Veterinary Drug, T3DB	Link
Zeranol	OpenFoodTox, ToxCast & Tox21 Chemicals, National Health Commission of the People's Republic of China, ToxinDB, CAC Veterinary Drug, T3DB	Link

Title	DOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (fourth batch)