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Basic Information
Basic Information
Structure Compound Image
ID TCMI18861
Ingredient name calyxin L
Formula C35H34O8
PubChem CID 10722001
InChIKey WVMXLWIYDSSCRW-KBYRMXMQSA-N
IUPAC name (E)-1-[(2R,4R)-5-hydroxy-4-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Canonical SMILES COC1=C(C2=C(C(CC(O2)C3=CC=C(C=C3)O)CC(CCC4=CC=C(C=C4)O)O)C(=C1)O)C(=O)C=CC5=CC=C(C=C5)O
Isomeric SMILES COC1=C(C2=C([C@@H](C[C@@H](O2)C3=CC=C(C=C3)O)C[C@H](CCC4=CC=C(C=C4)O)O)C(=C1)O)C(=O)/C=C/C5=CC=C(C=C5)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 582.6 Volume 604.545 Density 0.963
nHA 8 nHD 5 nRot 10
nRing 5 MaxRing 10 nHet 8
Eye Irritation 0.912 fChar 0 nRig 31
Flexibility 0.323 Stereo Centers 3 TPSA 136.68
logS -5.0 logP logD 4.0
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) 582.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.107
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.237 H-HT 0.071 DILI 0.742
AMES 0.156 Rat Oral Acute Toxicity 0.936 FDAMDD 0.991
Skin Sensitization 0.955 Carcinogencity 0.601 Eye Corrosion 0.003
Eye Irritation 0.912 Respiratory Toxicity 0.436 Bioconcentration Factors 1.656
IGC50 5.802 LC50FM LC50DM 6.988
NR-AR 0.027 NR-AR-LBD 0.764 NR-AhR 0.938
NR-Aromatase 0.921 NR-ER 0.982 NR-ER-LBD 0.986
NR-PPAR-gamma 0.965 SR-ARE 0.943 SR-ATAD5 0.84
SR-HSE 0.951 SR-MMP 0.99
Basic Information
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