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Basic Information
Basic Information
Structure Compound Image
ID TCMI33283
Ingredient name (Z)-7-[(1R)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
Formula C20H32O4
PubChem CID 70389515
InChIKey UPNNOLUBCDVOMT-WMJZJUHNSA-N
IUPAC name (Z)-7-[(1R)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
Canonical SMILES CCCCCC(CCC1=CCC(=O)C1CC=CCCCC(=O)O)O
Isomeric SMILES CCCCC[C@@H](CCC1=CCC(=O)[C@@H]1C/C=C\CCCC(=O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 336.5 Volume 370.535 Density 0.907
nHA 4 nHD 2 nRot 13
nRing 1 MaxRing 5 nHet 4
Eye Irritation 0.118 fChar 0 nRig 8
Flexibility 1.625 Stereo Centers 2 TPSA 74.6
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) 336.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 13 Yes
Quantitative estimation of drug-likeness  :  0.385
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.008 H-HT 0.105 DILI 0.124
AMES 0.009 Rat Oral Acute Toxicity 0.396 FDAMDD 0.932
Skin Sensitization 0.26 Carcinogencity 0.663 Eye Corrosion 0.248
Eye Irritation 0.118 Respiratory Toxicity 0.249 Bioconcentration Factors 0.28
IGC50 3.473 LC50FM LC50DM 3.63
NR-AR 0.521 NR-AR-LBD 0.006 NR-AhR 0.026
NR-Aromatase 0.07 NR-ER 0.255 NR-ER-LBD 0.038
NR-PPAR-gamma 0.968 SR-ARE 0.394 SR-ATAD5 0.006
SR-HSE 0.048 SR-MMP 0.195
Basic Information
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