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Basic Information
Basic Information
Structure Compound Image
ID TCMI00881
Ingredient name [(1R)-4-[(1E,3E,5E,7Z,9Z,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate
Formula C72H116O4
PubChem CID 162990997
InChIKey XACHQDDXHDTRLX-YIXOQKJRSA-N
IUPAC name [(1R)-4-[(1E,3E,5E,7Z,9Z,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate
Canonical SMILES CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C
Isomeric SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C\C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)/C)/C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 1045.716 Volume 1237.641 Density 0.844
nHA 4 nHD 0 nRot 42
nRing 2 MaxRing 6 nHet 4
Eye Irritation 0.046 fChar 0 nRig 23
Flexibility 1.826 Stereo Centers 2 TPSA 52.6
logS -8.0 logP logD 8.0
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) 1045.716 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 18.0 No
Number of Rotatable Bonds (NumRotatableBonds) 42 Yes
Quantitative estimation of drug-likeness  :  0.035
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.043 H-HT 0.989 DILI 0.893
AMES 0.05 Rat Oral Acute Toxicity 0.086 FDAMDD 0.996
Skin Sensitization 0.982 Carcinogencity 0.016 Eye Corrosion 0.003
Eye Irritation 0.046 Respiratory Toxicity 0.552 Bioconcentration Factors -0.045
IGC50 7.703 LC50FM LC50DM 6.458
NR-AR 0 NR-AR-LBD 0.58 NR-AhR 0.013
NR-Aromatase 0.983 NR-ER 0.073 NR-ER-LBD 0.994
NR-PPAR-gamma 0.977 SR-ARE 0.985 SR-ATAD5 0.035
SR-HSE 0.983 SR-MMP 0.923
Basic Information
Related Targets
Basic Information
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Basic Information
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