TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI18043
Ingredient name	beta-D-fructofuranose
Formula	C6H12O6
PubChem CID	439709
InChIKey	RFSUNEUAIZKAJO-ARQDHWQXSA-N
IUPAC name	(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
Canonical SMILES	C(C1C(C(C(O1)(CO)O)O)O)O
Isomeric SMILES	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	180.16	Volume	156.517	Density	1.15
nHA	6	nHD	5	nRot	2
nRing	1	MaxRing	5	nHet	6
Eye Irritation	0.66	fChar	0	nRig	5
Flexibility	0.4	Stereo Centers	4	TPSA	110.38
logS	0.0	logP		logD	-2.0

Drug-likeness

Lipinski rule-of-five:(All of the following data projections are from ADMET)

Term	Value	Judgment
The average molecular weight (MolWt)	180.16	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	6	Yes
Number of Hydrogen Bond Donors (NumHDonors)	5	Yes
Wildman-Crippen LogP value (MolLogP)	-2.0	No
Number of Rotatable Bonds (NumRotatableBonds)	2	Yes

Quantitative estimation of drug-likeness : 0.306

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.13	H-HT	0.05	DILI	0.037
AMES	0.085	Rat Oral Acute Toxicity	0.005	FDAMDD	0.001
Skin Sensitization	0.24	Carcinogencity	0.024	Eye Corrosion	0.004
Eye Irritation	0.66	Respiratory Toxicity	0.011	Bioconcentration Factors	-0.067
IGC50	0.541	LC50FM		LC50DM	0.669
NR-AR	0.023	NR-AR-LBD	0.016	NR-AhR	0.004
NR-Aromatase	0.011	NR-ER	0.145	NR-ER-LBD	0.011
NR-PPAR-gamma	0.003	SR-ARE	0.148	SR-ATAD5	0.022
SR-HSE	0.005	SR-MMP	0.008

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD03975	Central Diabetes Insipidus	1.0021314148e-02
TCMD07560	End Stage Liver Disease	1.0030974480e-05
TCMD16771	Neutrophilia (disorder)	1.0043461141e-02
TCMD06134	cyclopia sequence	1.0048609157e-04
TCMD12843	Korsakoff Syndrome	1.0048609157e-04

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