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Basic Information
Basic Information
Structure Compound Image
ID TCMI12917
Ingredient name (E)-7-hydroxy-26-methyltriacont-26-en-4-one
Formula C31H60O2
PubChem CID 101041119
InChIKey RDZHHDNYRRATFQ-RMLRFSFXSA-N
IUPAC name (E)-7-hydroxy-26-methyltriacont-26-en-4-one
Canonical SMILES CCCC=C(C)CCCCCCCCCCCCCCCCCCC(CCC(=O)CCC)O
Isomeric SMILES CCC/C=C(\C)/CCCCCCCCCCCCCCCCCCC(CCC(=O)CCC)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 464.8 Volume 557.04 Density 0.834
nHA 2 nHD 1 nRot 26
nRing 0 MaxRing 0 nHet 2
Eye Irritation 0.856 fChar 0 nRig 2
Flexibility 13 Stereo Centers 1 TPSA 37.3
logS -6.0 logP logD 6.0
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) 464.8 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 10.0 No
Number of Rotatable Bonds (NumRotatableBonds) 26 Yes
Quantitative estimation of drug-likeness  :  0.102
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.19 H-HT 0.079 DILI 0.03
AMES 0.002 Rat Oral Acute Toxicity 0.003 FDAMDD 0.273
Skin Sensitization 0.961 Carcinogencity 0.01 Eye Corrosion 0.457
Eye Irritation 0.856 Respiratory Toxicity 0.695 Bioconcentration Factors 1.322
IGC50 6.156 LC50FM LC50DM 6.214
NR-AR 0.01 NR-AR-LBD 0.003 NR-AhR 0.018
NR-Aromatase 0.132 NR-ER 0.358 NR-ER-LBD 0.009
NR-PPAR-gamma 0.897 SR-ARE 0.397 SR-ATAD5 0.001
SR-HSE 0.228 SR-MMP 0.113
Basic Information
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