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Basic Information
Basic Information
Structure Compound Image
ID TCMI20133
Ingredient name cis-Dehydrocrotonin
Formula C19H22O4
PubChem CID 101616216
InChIKey PHTWCRQCDPNVLQ-PITHAFQJSA-N
IUPAC name (4aS,5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione
Canonical SMILES CC1CCC2C(C13CC(OC3=O)C4=COC=C4)CC(=O)C=C2C
Isomeric SMILES C[C@@H]1CC[C@H]2[C@@H]([C@@]13C[C@@H](OC3=O)C4=COC=C4)CC(=O)C=C2C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 314.4 Volume 324.933 Density 0.967
nHA 4 nHD 0 nRot 1
nRing 4 MaxRing 10 nHet 4
Eye Irritation 0.326 fChar 0 nRig 23
Flexibility 0.043 Stereo Centers 5 TPSA 56.51
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) 314.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.739
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.057 H-HT 0.569 DILI 0.306
AMES 0.136 Rat Oral Acute Toxicity 0.94 FDAMDD 0.941
Skin Sensitization 0.405 Carcinogencity 0.825 Eye Corrosion 0.26
Eye Irritation 0.326 Respiratory Toxicity 0.969 Bioconcentration Factors 0.68
IGC50 4.078 LC50FM LC50DM 6.086
NR-AR 0.885 NR-AR-LBD 0.778 NR-AhR 0.075
NR-Aromatase 0.626 NR-ER 0.748 NR-ER-LBD 0.047
NR-PPAR-gamma 0.122 SR-ARE 0.443 SR-ATAD5 0.02
SR-HSE 0.341 SR-MMP 0.223
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD07284 Dystonia Musculorum Deformans 1.0304651813e-02
TCMD09510 Gilbert Syndrome 1.0370668829e-02
TCMD16968 Non-Specific Early-Onset Epileptic Encephalopathy 1.0370668829e-02
TCMD20246 Recurrent upper respiratory tract infection 1.0772769067e-02
TCMD21960 SPERMATOGENIC FAILURE 9 1.0772769067e-02
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