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Basic Information
Basic Information
Structure Compound Image
ID TCMI25413
Ingredient name Hydroxy-alpha-sanshool
Formula C16H25NO2
PubChem CID 10084135
InChIKey LHFKHAVGGJJQFF-UEOYEZOQSA-N
IUPAC name (2E,6Z,8E,10E)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide
Canonical SMILES CC=CC=CC=CCCC=CC(=O)NCC(C)(C)O
Isomeric SMILES C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 263.381 Volume 300.687 Density 0.875
nHA 3 nHD 2 nRot 9
nRing 0 MaxRing 0 nHet 3
Eye Irritation 0.773 fChar 0 nRig 5
Flexibility 1.8 Stereo Centers 0 TPSA 49.33
logS -3.0 logP logD 1.0
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) 263.381 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.402
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.106 H-HT 0.456 DILI 0.043
AMES 0.086 Rat Oral Acute Toxicity 0.129 FDAMDD 0.318
Skin Sensitization 0.918 Carcinogencity 0.392 Eye Corrosion 0.384
Eye Irritation 0.773 Respiratory Toxicity 0.932 Bioconcentration Factors 0.489
IGC50 3.147 LC50FM LC50DM 3.777
NR-AR 0 NR-AR-LBD 0.002 NR-AhR 0.005
NR-Aromatase 0.004 NR-ER 0.081 NR-ER-LBD 0.01
NR-PPAR-gamma 0.005 SR-ARE 0.941 SR-ATAD5 0.011
SR-HSE 0.114 SR-MMP 0.003
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10493 Hereditary stomatocytosis 1.0277721021e-05
TCMD06354 DEHYDRATED HEREDITARY STOMATOCYTOSIS 1 WITH OR WITHOUT PSEUDOHYPERKALEMIA AND/OR PERINATAL EDEMA 1.0560478699e-04
TCMD08121 Erythromelalgia 1.2290184132e-03
TCMD11990 Infective cystitis 1.3002489058e-07
TCMD12446 Irritable Bowel Syndrome 1.3428388990e-03
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