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Basic Information
Basic Information
Structure Compound Image
ID TCMI00173
Ingredient name cis-3',4'-Disenecioylkhellactone
Formula C24H26O7
PubChem CID 1119128
InChIKey UHWIZIJICYWABA-GOTSBHOMSA-N
IUPAC name [(9S,10S)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate
Canonical SMILES CC(=CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C)C
Isomeric SMILES CC(=CC(=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)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 0.09 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 0.003 H-HT 0.958 DILI 0.934
AMES 0.099 Rat Oral Acute Toxicity 0.08 FDAMDD 0.926
Skin Sensitization 0.634 Carcinogencity 0.423 Eye Corrosion 0.044
Eye Irritation 0.09 Respiratory Toxicity 0.793 Bioconcentration Factors 1.424
IGC50 4.314 LC50FM LC50DM 6.59
NR-AR 0.016 NR-AR-LBD 0.661 NR-AhR 0.451
NR-Aromatase 0.861 NR-ER 0.347 NR-ER-LBD 0.757
NR-PPAR-gamma 0.972 SR-ARE 0.495 SR-ATAD5 0.093
SR-HSE 0.864 SR-MMP 0.747
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD14158 Malignant neoplasm of larynx 1.0659810846e-02
TCMD15826 Mycoplasma Infections 1.0723965260e-02
TCMD21349 Severe Acute Respiratory Syndrome 1.0723965260e-02
TCMD21165 Secondary malignant neoplasm of colon and/or rectum 1.5337087028e-02
TCMD03582 Carcinoma of larynx 1.7513372288e-02
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