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Basic Information
Basic Information
Structure Compound Image
ID TCMI15269
Ingredient name 8-Deoxylactucin
Formula C15H16O4
PubChem CID 442196
InChIKey NIYXMGSLECQTQT-BPNCWPANSA-N
IUPAC name (3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
Canonical SMILES CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)CO
Isomeric SMILES CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)CO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 260.289 Volume 264.305 Density 0.984
nHA 4 nHD 1 nRot 1
nRing 3 MaxRing 13 nHet 4
Eye Irritation 0.887 fChar 0 nRig 18
Flexibility 0.056 Stereo Centers 3 TPSA 63.6
logS -3.0 logP logD 1.0
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) 260.289 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.57
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.018 H-HT 0.172 DILI 0.235
AMES 0.466 Rat Oral Acute Toxicity 0.96 FDAMDD 0.926
Skin Sensitization 0.916 Carcinogencity 0.806 Eye Corrosion 0.892
Eye Irritation 0.887 Respiratory Toxicity 0.987 Bioconcentration Factors 0.439
IGC50 4.651 LC50FM LC50DM 4.664
NR-AR 0.941 NR-AR-LBD 0.981 NR-AhR 0.375
NR-Aromatase 0.531 NR-ER 0.461 NR-ER-LBD 0.756
NR-PPAR-gamma 0.049 SR-ARE 0.948 SR-ATAD5 0.015
SR-HSE 0.103 SR-MMP 0.355
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD15531 Mucopolysaccharidosis, Type Iiid 1.1190919019e-05
TCMD15514 Mucopolysaccharidoses 1.1459469265e-04
TCMD07605 Endometrial Carcinoma 1.1491155386e-02
TCMD15533 Mucopolysaccharidosis, Type Ix 2.2604859311e-09
TCMD15522 Mucopolysaccharidosis type IVB 2.6928532195e-05
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