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Basic Information
Basic Information
Structure Compound Image
ID TCMI00169
Ingredient name Pteryxin
Formula C21H22O7
PubChem CID 5281425
InChIKey LYUZYPKZQDYMEE-YRCPKEQFSA-N
IUPAC name [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
Canonical SMILES CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
Isomeric SMILES C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 386.4 Volume 386.543 Density 0.999
nHA 7 nHD 0 nRot 5
nRing 3 MaxRing 14 nHet 7
Eye Irritation 0.026 fChar 0 nRig 20
Flexibility 0.25 Stereo Centers 2 TPSA 92.04
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) 386.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.453
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.988 DILI 0.955
AMES 0.654 Rat Oral Acute Toxicity 0.04 FDAMDD 0.127
Skin Sensitization 0.129 Carcinogencity 0.849 Eye Corrosion 0.003
Eye Irritation 0.026 Respiratory Toxicity 0.076 Bioconcentration Factors 1.206
IGC50 4.027 LC50FM LC50DM 5.633
NR-AR 0.183 NR-AR-LBD 0.071 NR-AhR 0.562
NR-Aromatase 0.852 NR-ER 0.058 NR-ER-LBD 0.021
NR-PPAR-gamma 0.093 SR-ARE 0.157 SR-ATAD5 0.027
SR-HSE 0.181 SR-MMP 0.253
Basic Information
Related Targets
Basic Information
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