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Basic Information
Basic Information
Structure Compound Image
ID TCMI08585
Ingredient name 1-Methoxy-3-indolylmethyl-glucosinolate
Formula C17H21N2O10S2-
PubChem CID 9548575
InChIKey PKKMITFKYRCCOL-RTLJINITSA-M
IUPAC name [(E)-[2-(1-methoxyindol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
Canonical SMILES CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)[O-])SC3C(C(C(C(O3)CO)O)O)O
Isomeric SMILES CON1C=C(C2=CC=CC=C21)C/C(=N\OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 477.5 Volume 409.332 Density 1.165
nHA 12 nHD 4 nRot 8
nRing 3 MaxRing 9 nHet 14
Eye Irritation 0.013 fChar -1 nRig 19
Flexibility 0.421 Stereo Centers 5 TPSA 183.1
logS -2.0 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) 477.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 12 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.12
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.001 H-HT 0.967 DILI 0.985
AMES 0.737 Rat Oral Acute Toxicity 0.305 FDAMDD 0.034
Skin Sensitization 0.129 Carcinogencity 0.916 Eye Corrosion 0.003
Eye Irritation 0.013 Respiratory Toxicity 0.932 Bioconcentration Factors 0.611
IGC50 3.324 LC50FM LC50DM 5.072
NR-AR 0.005 NR-AR-LBD 0.025 NR-AhR 0.106
NR-Aromatase 0.013 NR-ER 0.166 NR-ER-LBD 0.008
NR-PPAR-gamma 0.009 SR-ARE 0.094 SR-ATAD5 0.005
SR-HSE 0.003 SR-MMP 0.012
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD08585 Familial primary pulmonary hypertension 1.5065602437e-02
TCMD09589 Global developmental delay 2.3312358879e-02
TCMD22204 Squamous cell carcinoma of esophagus 2.4043123625e-02
TCMD21190 Secondary Neoplasm 3.7723436567e-02
TCMD11542 Idiopathic pulmonary arterial hypertension 4.0038271649e-03
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