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Basic Information
Basic Information
Structure Compound Image
ID TCMI21190
Ingredient name (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
Formula C6H12O6
PubChem CID 107526
InChIKey GZCGUPFRVQAUEE-SLPGGIOYSA-N
IUPAC name (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
Canonical SMILES C(C(C(C(C(C=O)O)O)O)O)O
Isomeric SMILES C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 180.16 Volume 162.437 Density 1.108
nHA 6 nHD 5 nRot 5
nRing 0 MaxRing 0 nHet 6
Eye Irritation 0.61 fChar 0 nRig 1
Flexibility 5 Stereo Centers 4 TPSA 118.22
logS 0.0 logP logD -2.0
Basic Information
Drug-likeness
Info
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) 5 Yes
Quantitative estimation of drug-likeness  :  0.282
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.095 H-HT 0.017 DILI 0.054
AMES 0.055 Rat Oral Acute Toxicity 0.003 FDAMDD 0.002
Skin Sensitization 0.59 Carcinogencity 0.002 Eye Corrosion 0.02
Eye Irritation 0.61 Respiratory Toxicity 0.064 Bioconcentration Factors 0.409
IGC50 1.265 LC50FM LC50DM 1.743
NR-AR 0.188 NR-AR-LBD 0.013 NR-AhR 0.005
NR-Aromatase 0.097 NR-ER 0.156 NR-ER-LBD 0.067
NR-PPAR-gamma 0.004 SR-ARE 0.036 SR-ATAD5 0.008
SR-HSE 0.008 SR-MMP 0.01
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD23237 TOBACCO ADDICTION, SUSCEPTIBILITY TO 1.0555720008e-03
TCMD22214 Squamous cell carcinoma of the head and neck 1.0565586919e-03
TCMD13474 Liver carcinoma 1.0608595081e-04
TCMD08336 Eye Hemorrhage 1.0612900460e-02
TCMD12364 Intraoperative Complications 1.0612900460e-02
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