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Basic Information
Basic Information
Structure Compound Image
ID TCMI34722
Ingredient name tetrahydroalstonine
Formula C21H24N2O3
PubChem CID 72340
InChIKey GRTOGORTSDXSFK-DLLGKBFGSA-N
IUPAC name methyl (1S,15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Canonical SMILES CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
Isomeric SMILES C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 352.4 Volume 361.535 Density 0.974
nHA 5 nHD 1 nRot 2
nRing 5 MaxRing 21 nHet 5
Eye Irritation 0.059 fChar 0 nRig 26
Flexibility 0.077 Stereo Centers 4 TPSA 54.56
logS -3.0 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) 352.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.801
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.843 H-HT 0.598 DILI 0.594
AMES 0.949 Rat Oral Acute Toxicity 0.984 FDAMDD 0.981
Skin Sensitization 0.902 Carcinogencity 0.969 Eye Corrosion 0.006
Eye Irritation 0.059 Respiratory Toxicity 0.987 Bioconcentration Factors 0.503
IGC50 3.761 LC50FM LC50DM 5.909
NR-AR 0.14 NR-AR-LBD 0.016 NR-AhR 0.912
NR-Aromatase 0.005 NR-ER 0.14 NR-ER-LBD 0.059
NR-PPAR-gamma 0.004 SR-ARE 0.066 SR-ATAD5 0.005
SR-HSE 0.012 SR-MMP 0.384
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12130 Insect Bites and Stings 9.9777087228e-09
TCMD13206 Leukemia, Lymphoid 9.9854033884e-03
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