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Basic Information
Basic Information
Structure Compound Image
ID TCMI18092
Ingredient name beta-Sitosteryl palmitate
Formula C45H80O2
PubChem CID 9852570
InChIKey IWTJDVBNIUPPPB-OUCRTXODSA-N,IWTJDVBNIUPPPB-FPNUYMRSSA-N
IUPAC name [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
Canonical SMILES CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C
Isomeric SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 653.1 Volume 764.957 Density 0.853
nHA 2 nHD 0 nRot 22
nRing 4 MaxRing 17 nHet 2
Eye Irritation 0.217 fChar 0 nRig 21
Flexibility 1.048 Stereo Centers 9 TPSA 26.3
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) 653.1 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 14.0 No
Number of Rotatable Bonds (NumRotatableBonds) 22 Yes
Quantitative estimation of drug-likeness  :  0.07
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.81 H-HT 0.188 DILI 0.89
AMES 0.001 Rat Oral Acute Toxicity 0.003 FDAMDD 0.505
Skin Sensitization 0.98 Carcinogencity 0.033 Eye Corrosion 0.493
Eye Irritation 0.217 Respiratory Toxicity 0.232 Bioconcentration Factors 1.106
IGC50 6.385 LC50FM LC50DM 6.609
NR-AR 0.219 NR-AR-LBD 0.008 NR-AhR 0
NR-Aromatase 0.074 NR-ER 0.255 NR-ER-LBD 0.195
NR-PPAR-gamma 0.023 SR-ARE 0.386 SR-ATAD5 0.001
SR-HSE 0.09 SR-MMP 0.061
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD19516 Progression of prostate cancer 1.0134052288e-09
TCMD03154 Brain Ischemia 1.0157222504e-02
TCMD22854 Tardive Dyskinesia 1.0285392162e-02
TCMD00775 Adrenal Cortical Carcinoma 1.0474661324e-04
TCMD02795 bilateral breast cancer 1.0474661324e-04
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