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Basic Information
Basic Information
Structure Compound Image
ID TCMI18558
Ingredient name (7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-one
Formula C17H20O2
PubChem CID 46881232
InChIKey ORKCFSINEADMSV-VJWXCIGJSA-N
IUPAC name (7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-one
Canonical SMILES CCCC(=O)CCC=CC=CC#CC#CC=CCO
Isomeric SMILES CCCC(=O)CC/C=C/C=C/C#CC#C/C=C\CO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 256.34 Volume 299.077 Density 0.856
nHA 2 nHD 1 nRot 7
nRing 0 MaxRing 0 nHet 2
Eye Irritation 0.988 fChar 0 nRig 6
Flexibility 1.167 Stereo Centers 0 TPSA 37.3
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) 256.34 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.562
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.002 H-HT 0.989 DILI 0.985
AMES 0.847 Rat Oral Acute Toxicity 0.419 FDAMDD 0.441
Skin Sensitization 0.944 Carcinogencity 0.799 Eye Corrosion 0.906
Eye Irritation 0.988 Respiratory Toxicity 0.796 Bioconcentration Factors 0.86
IGC50 4.928 LC50FM LC50DM 5.636
NR-AR 0.001 NR-AR-LBD 0.006 NR-AhR 0.079
NR-Aromatase 0.521 NR-ER 0.056 NR-ER-LBD 0.386
NR-PPAR-gamma 0.542 SR-ARE 0.949 SR-ATAD5 0.107
SR-HSE 0.216 SR-MMP 0.014
Basic Information
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