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Basic Information
Basic Information
Structure Compound Image
ID TCMI00777
Ingredient name Stylopine
Formula C19H17NO4
PubChem CID 6770
InChIKey UXYJCYXWJGAKQY-UHFFFAOYSA-N
IUPAC name 5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
Canonical SMILES C1CN2CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6
Isomeric SMILES C1CN2CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 323.348 Volume 316.18 Density 1.022
nHA 5 nHD 0 nRot 0
nRing 6 MaxRing 24 nHet 5
Eye Irritation 0.012 fChar 0 nRig 29
Flexibility 0 Stereo Centers 1 TPSA 40.16
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) 323.348 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.745
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.174 H-HT 0.127 DILI 0.246
AMES 0.649 Rat Oral Acute Toxicity 0.367 FDAMDD 0.928
Skin Sensitization 0.305 Carcinogencity 0.957 Eye Corrosion 0.003
Eye Irritation 0.012 Respiratory Toxicity 0.844 Bioconcentration Factors 2.67
IGC50 4.259 LC50FM LC50DM 5.658
NR-AR 0.05 NR-AR-LBD 0.039 NR-AhR 0.956
NR-Aromatase 0.045 NR-ER 0.466 NR-ER-LBD 0.52
NR-PPAR-gamma 0.002 SR-ARE 0.266 SR-ATAD5 0.488
SR-HSE 0.127 SR-MMP 0.509
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD22434 stomach cancer 1.0003341941e-06
TCMD02004 Asphyxia Neonatorum 1.0082482573e-03
TCMD12965 Laryngostenosis 1.0092121702e-02
TCMD19307 Prediabetic State 1.0102773630e-02
TCMD00804 Adrenocortical hyperplasia 1.0193075916e-06
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