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Basic Information
Basic Information
Structure Compound Image
ID TCMI00048
Ingredient name Praeruptorin E
Formula C24H28O7
PubChem CID 6440581
InChIKey UFUVJROSOIXJGR-WLISBCLRSA-N
IUPAC name [(9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
Canonical SMILES CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C
Isomeric SMILES C/C=C(/C)\C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 428.481 Volume 438.431 Density 0.977
nHA 7 nHD 0 nRot 7
nRing 3 MaxRing 14 nHet 7
Eye Irritation 0.026 fChar 0 nRig 20
Flexibility 0.35 Stereo Centers 2 TPSA 92.04
logS -4.0 logP logD 4.0
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) 428.481 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.394
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.004 H-HT 0.982 DILI 0.956
AMES 0.313 Rat Oral Acute Toxicity 0.1 FDAMDD 0.061
Skin Sensitization 0.143 Carcinogencity 0.826 Eye Corrosion 0.004
Eye Irritation 0.026 Respiratory Toxicity 0.247 Bioconcentration Factors 1.271
IGC50 4.224 LC50FM LC50DM 6.161
NR-AR 0.019 NR-AR-LBD 0.022 NR-AhR 0.222
NR-Aromatase 0.912 NR-ER 0.139 NR-ER-LBD 0.744
NR-PPAR-gamma 0.241 SR-ARE 0.166 SR-ATAD5 0.026
SR-HSE 0.053 SR-MMP 0.484
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD09144 Furunculosis 1.0265685128e-02
TCMD21095 Scurvy 1.0272073082e-02
TCMD04530 Cholelithiasis 1.0376904526e-02
TCMD01519 Anemia 1.0390918847e-02
TCMD11543 Idiopathic Pulmonary Fibrosis 1.0523687602e-02
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