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Basic Information
Basic Information
Structure Compound Image
ID TCMI22252
Ingredient name Diospongin B
Formula C19H20O3
PubChem CID 11964087
InChIKey HQTSVUPKAYCDEB-LNLFQRSKSA-N
IUPAC name 2-[(2S,4S,6S)-4-hydroxy-6-phenyloxan-2-yl]-1-phenylethanone
Canonical SMILES C1C(CC(OC1CC(=O)C2=CC=CC=C2)C3=CC=CC=C3)O
Isomeric SMILES C1[C@@H](C[C@H](O[C@@H]1CC(=O)C2=CC=CC=C2)C3=CC=CC=C3)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 296.4 Volume 319.426 Density 0.927
nHA 3 nHD 1 nRot 4
nRing 3 MaxRing 6 nHet 3
Eye Irritation 0.931 fChar 0 nRig 19
Flexibility 0.211 Stereo Centers 3 TPSA 46.53
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) 296.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.878
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.081 H-HT 0.629 DILI 0.566
AMES 0.403 Rat Oral Acute Toxicity 0.161 FDAMDD 0.986
Skin Sensitization 0.887 Carcinogencity 0.744 Eye Corrosion 0.172
Eye Irritation 0.931 Respiratory Toxicity 0.892 Bioconcentration Factors 0.647
IGC50 3.938 LC50FM LC50DM 3.971
NR-AR 0.034 NR-AR-LBD 0.773 NR-AhR 0.365
NR-Aromatase 0.018 NR-ER 0.895 NR-ER-LBD 0.014
NR-PPAR-gamma 0.949 SR-ARE 0.442 SR-ATAD5 0.629
SR-HSE 0.017 SR-MMP 0.644
Basic Information
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