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Basic Information
Basic Information
Structure Compound Image
ID TCMI00340
Ingredient name [(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxo-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate
Formula C22H28O5
PubChem CID 6433155
InChIKey VJFUPGQZSXIULQ-QYVAASDLSA-N
IUPAC name [(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
Canonical SMILES CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC=CC=C
Isomeric SMILES CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C/C=C/C=C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 372.461 Volume 397.451 Density 0.936
nHA 5 nHD 0 nRot 9
nRing 2 MaxRing 5 nHet 5
Eye Irritation 0.062 fChar 0 nRig 14
Flexibility 0.643 Stereo Centers 3 TPSA 69.67
logS -5.0 logP logD 4.0
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) 372.461 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.387
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.006 H-HT 0.474 DILI 0.64
AMES 0.631 Rat Oral Acute Toxicity 0.845 FDAMDD 0.959
Skin Sensitization 0.802 Carcinogencity 0.043 Eye Corrosion 0.039
Eye Irritation 0.062 Respiratory Toxicity 0.953 Bioconcentration Factors 1.383
IGC50 5.288 LC50FM LC50DM 7.342
NR-AR 0.004 NR-AR-LBD 0.216 NR-AhR 0.335
NR-Aromatase 0.734 NR-ER 0.078 NR-ER-LBD 0.723
NR-PPAR-gamma 0.109 SR-ARE 0.955 SR-ATAD5 0.216
SR-HSE 0.92 SR-MMP 0.443
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD05191 Collecting Duct Carcinoma of the Kidney 1.0110298728e-02
TCMD01441 Amyotrophic Lateral Sclerosis, Sporadic 1.0848194887e-02
TCMD15403 Mood swings 1.1353078256e-02
TCMD10898 Hypercholesterolemia, Familial 1.4030023577e-02
TCMD10981 Hyperlipoproteinemia Type IIa 1.4881746162e-02
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