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Basic Information
Basic Information
Structure Compound Image
ID TCMI00167
Ingredient name (+)-Chimonanthine
Formula C22H26N4
PubChem CID 442058
InChIKey HOYXPMHLHJOGHD-CZYKHXBRSA-N
IUPAC name (3aR,8bR)-8b-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
Canonical SMILES CN1CCC2(C1NC3=CC=CC=C32)C45CCN(C4NC6=CC=CC=C56)C
Isomeric SMILES CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)[C@]45CCN([C@H]4NC6=CC=CC=C56)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 346.5 Volume 365.898 Density 0.946
nHA 4 nHD 2 nRot 1
nRing 6 MaxRing 12 nHet 4
Eye Irritation 0.013 fChar 0 nRig 28
Flexibility 0.036 Stereo Centers 4 TPSA 30.54
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) 346.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.831
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.234 H-HT 0.436 DILI 0.014
AMES 0.615 Rat Oral Acute Toxicity 0.468 FDAMDD 0.967
Skin Sensitization 0.89 Carcinogencity 0.053 Eye Corrosion 0.003
Eye Irritation 0.013 Respiratory Toxicity 0.937 Bioconcentration Factors 1.079
IGC50 3.053 LC50FM LC50DM 4.453
NR-AR 0.026 NR-AR-LBD 0.008 NR-AhR 0.852
NR-Aromatase 0.026 NR-ER 0.242 NR-ER-LBD 0.005
NR-PPAR-gamma 0.005 SR-ARE 0.214 SR-ATAD5 0.014
SR-HSE 0.001 SR-MMP 0.391
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD23677 Unipolar Depression 1.0013909394e-03
TCMD03102 Bowel dysfunction 1.0254086967e-05
TCMD01043 Agnosia for Pain 1.0325804540e-04
TCMD15067 Migraine with Aura 1.0695378924e-03
TCMD11115 Hypertensive disease 1.2698053989e-02
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