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Basic Information
Basic Information
Structure Compound Image
ID TCMI35656
Ingredient name Ventiloquinone K
Formula C17H18O7
PubChem CID 44584756
InChIKey CYVPNPKVZHZTRD-UHFFFAOYSA-N
IUPAC name 6,10-dihydroxy-5,7-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione
Canonical SMILES CC1CC2=C(C(O1)C)C(=C3C(=C2OC)C(=C(C(=O)C3=O)OC)O)O
Isomeric SMILES CC1CC2=C(C(O1)C)C(=C3C(=C2OC)C(=C(C(=O)C3=O)OC)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 334.3 Volume 322.632 Density 1.036
nHA 7 nHD 2 nRot 2
nRing 3 MaxRing 14 nHet 7
Eye Irritation 0.017 fChar 0 nRig 18
Flexibility 0.111 Stereo Centers 2 TPSA 102.29
logS -4.0 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) 334.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.798
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.733 DILI 0.985
AMES 0.361 Rat Oral Acute Toxicity 0.822 FDAMDD 0.064
Skin Sensitization 0.199 Carcinogencity 0.064 Eye Corrosion 0.003
Eye Irritation 0.017 Respiratory Toxicity 0.951 Bioconcentration Factors 0.36
IGC50 3.797 LC50FM LC50DM 4.576
NR-AR 0.014 NR-AR-LBD 0.107 NR-AhR 0.829
NR-Aromatase 0.742 NR-ER 0.164 NR-ER-LBD 0.371
NR-PPAR-gamma 0.515 SR-ARE 0.558 SR-ATAD5 0.185
SR-HSE 0.239 SR-MMP 0.794
Basic Information
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