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Basic Information
Basic Information
Structure Compound Image
ID TCMI24932
Ingredient name Helenalin
Formula C15H18O4
PubChem CID 23205
InChIKey ZVLOPMNVFLSSAA-XEPQRQSNSA-N
IUPAC name (3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
Canonical SMILES CC1CC2C(C(C3(C1C=CC3=O)C)O)C(=C)C(=O)O2
Isomeric SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 418.13 Volume 404.123 Density 1.035
nHA 9 nHD 6 nRot 6
nRing 3 MaxRing 6 nHet 9
Eye Irritation 0.683 fChar 0 nRig 20
Flexibility 0.3 Stereo Centers 5 TPSA 156.91
logS -4.0 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) 418.13 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.284
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.275 H-HT 0.026 DILI 0.582
AMES 0.719 Rat Oral Acute Toxicity 0.211 FDAMDD 0.006
Skin Sensitization 0.918 Carcinogencity 0.871 Eye Corrosion 0.003
Eye Irritation 0.683 Respiratory Toxicity 0.035 Bioconcentration Factors 0.873
IGC50 4.718 LC50FM LC50DM 6.234
NR-AR 0.034 NR-AR-LBD 0.925 NR-AhR 0.886
NR-Aromatase 0.841 NR-ER 0.715 NR-ER-LBD 0.412
NR-PPAR-gamma 0.387 SR-ARE 0.839 SR-ATAD5 0.821
SR-HSE 0.036 SR-MMP 0.718
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD07112 Drug Eruptions 1.0006245412e-05
TCMD15334 Mixed Tumor, Mullerian 1.0013281248e-07
TCMD18199 PAROXYSMAL EXTREME PAIN DISORDER 1.0022223958e-08
TCMD04060 Cerebellar Ataxia, Mental Retardation, And Dysequilibrium Syndrome 1 1.0026584236e-02
TCMD04822 Chronic multifocal osteomyelitis 1.0026584236e-02
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