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Basic Information
Basic Information
Structure Compound Image
ID TCMI00253
Ingredient name (+)-Isolariciresinol 3a-sulfate
Formula C20H24O9S
PubChem CID 11081062
InChIKey IHFCQBGVSIXPDS-KPHUOKFYSA-N
IUPAC name [(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate
Canonical SMILES COC1=C(C=C2C(C(C(CC2=C1)CO)COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)O
Isomeric SMILES COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 440.5 Volume 410.609 Density 1.072
nHA 9 nHD 4 nRot 7
nRing 3 MaxRing 10 nHet 10
Eye Irritation 0.811 fChar 0 nRig 19
Flexibility 0.368 Stereo Centers 3 TPSA 142.75
logS -1.0 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) 440.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.474
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.212 H-HT 0.697 DILI 0.316
AMES 0.021 Rat Oral Acute Toxicity 0.665 FDAMDD 0.962
Skin Sensitization 0.31 Carcinogencity 0.613 Eye Corrosion 0.004
Eye Irritation 0.811 Respiratory Toxicity 0.97 Bioconcentration Factors 1.014
IGC50 4.645 LC50FM LC50DM 6.097
NR-AR 0.009 NR-AR-LBD 0.011 NR-AhR 0.507
NR-Aromatase 0.056 NR-ER 0.372 NR-ER-LBD 0.032
NR-PPAR-gamma 0.033 SR-ARE 0.279 SR-ATAD5 0.057
SR-HSE 0.037 SR-MMP 0.305
Basic Information
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