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Basic Information
Basic Information
Structure Compound Image
ID TCMI20673
Ingredient name Crocetin
Formula C20H24O4
PubChem CID 5281232
InChIKey PANKHBYNKQNAHN-MQQNZMFNSA-N
IUPAC name (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
Canonical SMILES CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O
Isomeric SMILES C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 328.408 Volume 365.909 Density 0.897
nHA 4 nHD 2 nRot 8
nRing 0 MaxRing 0 nHet 4
Eye Irritation 0.837 fChar 0 nRig 9
Flexibility 0.889 Stereo Centers 0 TPSA 74.6
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) 328.408 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.504
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.815 DILI 0.913
AMES 0.007 Rat Oral Acute Toxicity 0.377 FDAMDD 0.026
Skin Sensitization 0.74 Carcinogencity 0.406 Eye Corrosion 0.009
Eye Irritation 0.837 Respiratory Toxicity 0.549 Bioconcentration Factors 0.198
IGC50 3.072 LC50FM LC50DM 4.886
NR-AR 0.001 NR-AR-LBD 0.071 NR-AhR 0.015
NR-Aromatase 0.26 NR-ER 0.643 NR-ER-LBD 0.963
NR-PPAR-gamma 0.453 SR-ARE 0.985 SR-ATAD5 0.566
SR-HSE 0.663 SR-MMP 0.015
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD21617 Skin Erosion 1.0035345397e-02
TCMD06277 Deep Vein Thrombosis 1.0123762913e-02
TCMD14070 Malignant Hyperthermia 1.0123762913e-02
TCMD18195 Paroxysmal atrial fibrillation 1.0123762913e-02
TCMD13709 Lupus Erythematosus, Discoid 1.0280804519e-02
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