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Basic Information
Basic Information
Structure Compound Image
ID TCMI35437
Ingredient name tylophoridicine F
Formula C23H25NO5
PubChem CID 44443383
InChIKey SHQULSXBVKOENG-OSAZCDQKSA-N
IUPAC name (13aS,14R)-3,6,7-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium-14-ol
Canonical SMILES COC1=CC2=C(C=C1)C3=C(C[N+]4(CCCC4C3O)[O-])C5=CC(=C(C=C52)OC)OC
Isomeric SMILES COC1=CC2=C(C=C1)C3=C(C[N+]4(CCC[C@H]4[C@@H]3O)[O-])C5=CC(=C(C=C52)OC)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 395.17 Volume 400.075 Density 0.988
nHA 6 nHD 1 nRot 3
nRing 5 MaxRing 21 nHet 6
Eye Irritation 0.032 fChar 0 nRig 25
Flexibility 0.12 Stereo Centers 3 TPSA 70.98
logS -3.0 logP logD 2.0
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) 395.17 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.412
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.073 H-HT 0.114 DILI 0.202
AMES 0.653 Rat Oral Acute Toxicity 0.717 FDAMDD 0.967
Skin Sensitization 0.884 Carcinogencity 0.046 Eye Corrosion 0.003
Eye Irritation 0.032 Respiratory Toxicity 0.894 Bioconcentration Factors 2.326
IGC50 4.686 LC50FM LC50DM 6.793
NR-AR 0.101 NR-AR-LBD 0.079 NR-AhR 0.957
NR-Aromatase 0.031 NR-ER 0.125 NR-ER-LBD 0.031
NR-PPAR-gamma 0.004 SR-ARE 0.406 SR-ATAD5 0.015
SR-HSE 0.027 SR-MMP 0.669
Basic Information
Related Targets
Basic Information
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