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Basic Information
Basic Information
Structure Compound Image
ID TCMI00917
Ingredient name Curcumin
Formula C21H20O6
PubChem CID 969516
InChIKey VFLDPWHFBUODDF-FCXRPNKRSA-N
IUPAC name (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
Canonical SMILES COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Isomeric SMILES COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 368.385 Volume 381.036 Density 0.966
nHA 6 nHD 2 nRot 8
nRing 2 MaxRing 6 nHet 6
Eye Irritation 0.954 fChar 0 nRig 16
Flexibility 0.5 Stereo Centers 0 TPSA 93.06
logS -5.0 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) 368.385 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.548
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.368 H-HT 0.019 DILI 0.845
AMES 0.143 Rat Oral Acute Toxicity 0.1 FDAMDD 0.057
Skin Sensitization 0.93 Carcinogencity 0.86 Eye Corrosion 0.28
Eye Irritation 0.954 Respiratory Toxicity 0.445 Bioconcentration Factors 0.89
IGC50 5.057 LC50FM LC50DM 5.468
NR-AR 0.511 NR-AR-LBD 0.956 NR-AhR 0.825
NR-Aromatase 0.711 NR-ER 0.791 NR-ER-LBD 0.711
NR-PPAR-gamma 0.984 SR-ARE 0.921 SR-ATAD5 0.982
SR-HSE 0.85 SR-MMP 0.644
Basic Information
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