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Basic Information
Basic Information
Structure Compound Image
ID TCMI00079
Ingredient name (+)-2-N-Methylfangchinoline
Formula C38H43N2O6+
PubChem CID 5319655
InChIKey WMLUIAYRBBKAJC-ZSXSBBPPSA-O
IUPAC name (14S)-9,20,25-trimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol
Canonical SMILES CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)OC)OC
Isomeric SMILES CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)OC)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 623.8 Volume 650.324 Density 0.958
nHA 8 nHD 1 nRot 3
nRing 8 MaxRing 0 nHet 8
Eye Irritation 0.005 fChar 1 nRig 42
Flexibility 0.071 Stereo Centers 2 TPSA 69.62
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) 623.8 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.247
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.961 H-HT 0.006 DILI 0.015
AMES 0.071 Rat Oral Acute Toxicity 0.577 FDAMDD 0.993
Skin Sensitization 0.433 Carcinogencity 0.048 Eye Corrosion 0.003
Eye Irritation 0.005 Respiratory Toxicity 0.221 Bioconcentration Factors 1.969
IGC50 5.179 LC50FM LC50DM 7.511
NR-AR 0.298 NR-AR-LBD 0.004 NR-AhR 0.25
NR-Aromatase 0.427 NR-ER 0.231 NR-ER-LBD 0.022
NR-PPAR-gamma 0.012 SR-ARE 0.617 SR-ATAD5 0.01
SR-HSE 0.005 SR-MMP 0.685
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD18191 Parotid Neoplasms 1.0047978103e-02
TCMD02942 Blast Crisis 1.0133959112e-02
TCMD18112 Paraquat lung 1.0133959112e-02
TCMD09030 Fractures, Bone 1.0263561080e-02
TCMD11205 Hypoalphalipoproteinemias 1.0393918470e-02
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