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Basic Information
Basic Information
Structure Compound Image
ID TCMI05583
Ingredient name 11beta,13-Dihydrocostunolide
Formula C15H22O2
PubChem CID 44559656
InChIKey NVKPIHNJIZGFRA-GAFUQQFSSA-N
IUPAC name (3S,3aS,9bS)-3,9-dimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
Canonical SMILES CC1C2CCC3=CCCC(=C3C2OC1=O)C
Isomeric SMILES C[C@H]1[C@@H]2CCC3=CCCC(=C3[C@H]2OC1=O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 218.29 Volume 234.702 Density 0.929
nHA 2 nHD 0 nRot 0
nRing 3 MaxRing 13 nHet 2
Eye Irritation 0.812 fChar 0 nRig 16
Flexibility 0 Stereo Centers 3 TPSA 26.3
logS -4.0 logP logD 3.0
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) 218.29 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.584
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.096 H-HT 0.632 DILI 0.416
AMES 0.055 Rat Oral Acute Toxicity 0.924 FDAMDD 0.751
Skin Sensitization 0.951 Carcinogencity 0.786 Eye Corrosion 0.663
Eye Irritation 0.812 Respiratory Toxicity 0.94 Bioconcentration Factors 0.599
IGC50 2.469 LC50FM LC50DM 4.141
NR-AR 0.902 NR-AR-LBD 0.816 NR-AhR 0.028
NR-Aromatase 0.058 NR-ER 0.613 NR-ER-LBD 0.775
NR-PPAR-gamma 0.006 SR-ARE 0.252 SR-ATAD5 0.007
SR-HSE 0.177 SR-MMP 0.176
Basic Information
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