ALLYL SUCROSE

From www.fda.gov

2D Structure
CID	3034998
IUPAC Name	(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-5-prop-2-enoxyoxane-3,4-diol
InChI	InChI=1S/C15H26O11/c1-2-3-23-12-11(21)9(19)7(4-16)24-14(12)26-15(6-18)13(22)10(20)8(5-17)25-15/h2,7-14,16-22H,1,3-6H2/t7-,8-,9-,10-,11+,12-,13+,14-,15-/m1/s1
InChI Key	PUHSGHNPZPIVLH-WYJKLPQKSA-N
Canonical SMILES	C=CCOC1C(C(C(OC1OC2(C(C(C(O2)CO)O)O)CO)CO)O)O
Molecular Formula	C15H26O11

From Pubchem

Property Name	Property Value
Molecular Weight	382.362
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Complexity	463.0
CACTVS Substructure Key Fingerprint	A A A D c e B w P A A A A A A A A A A A A A A A A A A A A S A A A A A k A A A A A A A A A A A A A A A A G g A A C A A A C B S w g A M A C A A A B g C A A C B C A A A A A A A A A A A I A A A A A A A R F A I A I Q A i Q A A F A A A H I A H A Y A w A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	179.0
Monoisotopic Mass	382.148
Exact Mass	382.148
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
Defined Atom Stereocenter Count	9
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+	0.7727
Human Intestinal Absorption	HIA-	0.8854
Caco-2 Permeability	Caco2-	0.8478
P-glycoprotein Substrate	Non-substrate	0.5946
P-glycoprotein Inhibitor	Non-inhibitor	0.7601
P-glycoprotein Inhibitor	Non-inhibitor	0.9392
Renal Organic Cation Transporter	Non-inhibitor	0.8108
Distribution
Subcellular localization	Mitochondria	0.7518
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8797
CYP450 2D6 Substrate	Non-substrate	0.8503
CYP450 3A4 Substrate	Non-substrate	0.6407
CYP450 1A2 Inhibitor	Non-inhibitor	0.9306
CYP450 2C9 Inhibitor	Non-inhibitor	0.9287
CYP450 2D6 Inhibitor	Non-inhibitor	0.9235
CYP450 2C19 Inhibitor	Non-inhibitor	0.8404
CYP450 3A4 Inhibitor	Non-inhibitor	0.9307
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8959
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9522
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8949
AMES Toxicity	Non AMES toxic	0.8864
Carcinogens	Non-carcinogens	0.9529
Fish Toxicity	High FHMT	0.7679
Tetrahymena Pyriformis Toxicity	High TPT	0.8296
Honey Bee Toxicity	High HBT	0.7650
Biodegradation	Not ready biodegradable	0.8749
Acute Oral Toxicity	III	0.4497
Carcinogenicity (Three-class)	Non-required	0.6934

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.0273	LogS
Caco-2 Permeability	-0.5707	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5371	LD50, mol/kg
Fish Toxicity	1.7862	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1275	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbohydrates and carbohydrate conjugates
Intermediate Tree Nodes	Glycosyl compounds
Direct Parent	O-glycosyl compounds
Alternative Parents	Primary alcohols Hydrocarbon derivatives Secondary alcohols Ketals Oxanes Disaccharides Oxolanes C-glycosyl compounds Oxacyclic compounds Dialkyl ethers
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	C-glycosyl compound - Disaccharide - O-glycosyl compound - Ketal - Oxane - Oxolane - Secondary alcohol - Acetal - Dialkyl ether - Oxacycle - Ether - Organoheterocyclic compound - Hydrocarbon derivative - Alcohol - Primary alcohol - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.