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Basic Information
Basic Information
Structure Compound Image
ID TCMI05582
Ingredient name (3S)-8beta-Hydroxy-3beta-methyl-6,9-bismethylene-3abeta,4,5,6,6abeta,7,8,9,9abeta,9balpha-decahydroazuleno[4,5-b]furan-2(3H)-one
Formula C15H20O3
PubChem CID 44559655
InChIKey DOTNUPYMOWSLMW-WWTHEZKUSA-N
IUPAC name (3S,3aS,6aR,8R,9aR,9bS)-8-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
Isomeric SMILES C[C@H]1[C@@H]2CCC(=C)[C@@H]3C[C@H](C(=C)[C@@H]3[C@H]2OC1=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 248.32 Volume 260.788 Density 0.952
nHA 3 nHD 1 nRot 0
nRing 3 MaxRing 13 nHet 3
Eye Irritation 0.384 fChar 0 nRig 18
Flexibility 0 Stereo Centers 6 TPSA 46.53
logS -3.0 logP logD 2.0
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) 248.32 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.527
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.051 H-HT 0.935 DILI 0.566
AMES 0.009 Rat Oral Acute Toxicity 0.606 FDAMDD 0.939
Skin Sensitization 0.094 Carcinogencity 0.174 Eye Corrosion 0.2
Eye Irritation 0.384 Respiratory Toxicity 0.962 Bioconcentration Factors 1.405
IGC50 3.718 LC50FM LC50DM 7.126
NR-AR 0.739 NR-AR-LBD 0.4 NR-AhR 0.096
NR-Aromatase 0.812 NR-ER 0.841 NR-ER-LBD 0.032
NR-PPAR-gamma 0.004 SR-ARE 0.411 SR-ATAD5 0.006
SR-HSE 0.172 SR-MMP 0.021
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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