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Basic Information
Basic Information
Structure Compound Image
ID TCMI00174
Ingredient name [(9S,10S)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate
Formula C24H26O7
PubChem CID 124385935
InChIKey PNTWXEIQXBRCPS-QVUOVPSASA-N
IUPAC name [(9S,10S)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-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(=CC)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(=C\C)/C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 426.465 Volume 435.794 Density 0.978
nHA 7 nHD 0 nRot 6
nRing 3 MaxRing 14 nHet 7
Eye Irritation 0.035 fChar 0 nRig 21
Flexibility 0.286 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) 426.465 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) 6 Yes
Quantitative estimation of drug-likeness  :  0.407
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.98 DILI 0.954
AMES 0.788 Rat Oral Acute Toxicity 0.105 FDAMDD 0.175
Skin Sensitization 0.215 Carcinogencity 0.842 Eye Corrosion 0.004
Eye Irritation 0.035 Respiratory Toxicity 0.314 Bioconcentration Factors 1.156
IGC50 4.38 LC50FM LC50DM 6.465
NR-AR 0.012 NR-AR-LBD 0.084 NR-AhR 0.297
NR-Aromatase 0.909 NR-ER 0.132 NR-ER-LBD 0.725
NR-PPAR-gamma 0.623 SR-ARE 0.644 SR-ATAD5 0.083
SR-HSE 0.129 SR-MMP 0.434
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD07600 endometrial adenoacanthoma 1.1096399928e-02
TCMD13440 liposarcoma 1.2948856912e-02
TCMD12960 Laryngismus 1.8231223789e-02
TCMD06397 Dengue Fever 2.1707337857e-03
TCMD08670 Fatty Liver 2.3548622266e-02
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