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Basic Information
Basic Information
Structure Compound Image
ID TCMI22385
Ingredient name Dolineone
Formula C19H12O6
PubChem CID 5316959
InChIKey RAJDDCCSNZAPCH-UHFFFAOYSA-N
IUPAC name 5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one
Canonical SMILES C1C2C(C3=CC4=C(C=C3O1)OCO4)C(=O)C5=C(O2)C=C6C(=C5)C=CO6
Isomeric SMILES C1C2C(C3=CC4=C(C=C3O1)OCO4)C(=O)C5=C(O2)C=C6C(=C5)C=CO6
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 336.3 Volume 317.491 Density 1.058
nHA 6 nHD 0 nRot 0
nRing 6 MaxRing 24 nHet 6
Eye Irritation 0.318 fChar 0 nRig 30
Flexibility 0 Stereo Centers 2 TPSA 67.13
logS -6.0 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) 336.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 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  :  0.628
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.049 H-HT 0.108 DILI 0.862
AMES 0.784 Rat Oral Acute Toxicity 0.777 FDAMDD 0.749
Skin Sensitization 0.103 Carcinogencity 0.882 Eye Corrosion 0.003
Eye Irritation 0.318 Respiratory Toxicity 0.158 Bioconcentration Factors 2.937
IGC50 5.085 LC50FM LC50DM 6.913
NR-AR 0.173 NR-AR-LBD 0.172 NR-AhR 0.985
NR-Aromatase 0.303 NR-ER 0.452 NR-ER-LBD 0.012
NR-PPAR-gamma 0.008 SR-ARE 0.918 SR-ATAD5 0.964
SR-HSE 0.844 SR-MMP 0.867
Basic Information
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