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Basic Information
Basic Information
Structure Compound Image
ID TCMI23540
Ingredient name Flavanomarein
Formula C21H22O11
PubChem CID 101781
InChIKey DGGOLFCPSUVVHX-RTHJTPBESA-N
IUPAC name (2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Canonical SMILES C1C(OC2=C(C1=O)C=CC(=C2O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
Isomeric SMILES C1[C@H](OC2=C(C1=O)C=CC(=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 450.4 Volume 415.784 Density 1.083
nHA 11 nHD 7 nRot 4
nRing 4 MaxRing 10 nHet 11
Eye Irritation 0.3 fChar 0 nRig 24
Flexibility 0.167 Stereo Centers 6 TPSA 186.37
logS -4.0 logP logD 0.0
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) 450.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.303
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.184 H-HT 0.201 DILI 0.948
AMES 0.633 Rat Oral Acute Toxicity 0.499 FDAMDD 0.006
Skin Sensitization 0.935 Carcinogencity 0.588 Eye Corrosion 0.003
Eye Irritation 0.3 Respiratory Toxicity 0.072 Bioconcentration Factors 0.78
IGC50 4.311 LC50FM LC50DM 6.688
NR-AR 0.009 NR-AR-LBD 0.759 NR-AhR 0.777
NR-Aromatase 0.574 NR-ER 0.543 NR-ER-LBD 0.039
NR-PPAR-gamma 0.691 SR-ARE 0.464 SR-ATAD5 0.185
SR-HSE 0.045 SR-MMP 0.714
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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