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Basic Information
Basic Information
Structure Compound Image
ID TCMI01507
Ingredient name (2R,3R)-alpinone
Formula C16H14O5
PubChem CID 46883390
InChIKey QPOCKDYYXFOBCM-JKSUJKDBSA-N
IUPAC name (2R,3R)-3,5-dihydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
Canonical SMILES COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=CC=C3)O
Isomeric SMILES COC1=CC(=C2C(=C1)O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 286.28 Volume 285.119 Density 1.003
nHA 5 nHD 2 nRot 2
nRing 3 MaxRing 10 nHet 5
Eye Irritation 0.729 fChar 0 nRig 18
Flexibility 0.111 Stereo Centers 2 TPSA 75.99
logS -4.0 logP logD 3.0
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) 286.28 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.884
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.067 H-HT 0.101 DILI 0.871
AMES 0.28 Rat Oral Acute Toxicity 0.111 FDAMDD 0.142
Skin Sensitization 0.199 Carcinogencity 0.105 Eye Corrosion 0.004
Eye Irritation 0.729 Respiratory Toxicity 0.48 Bioconcentration Factors 1.091
IGC50 4.681 LC50FM LC50DM 7.048
NR-AR 0.015 NR-AR-LBD 0.061 NR-AhR 0.891
NR-Aromatase 0.046 NR-ER 0.161 NR-ER-LBD 0.003
NR-PPAR-gamma 0.061 SR-ARE 0.198 SR-ATAD5 0.085
SR-HSE 0.202 SR-MMP 0.423
Basic Information
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