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Basic Information
Basic Information
Structure Compound Image
ID TCMI08762
Ingredient name Fucosterol
Formula C29H48O
PubChem CID 5281326
InChIKey OSELKOCHBMDKEJ-WGMIZEQOSA-N
IUPAC name (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
Isomeric SMILES C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 412.702 Volume 479.432 Density 0.86
nHA 1 nHD 1 nRot 5
nRing 4 MaxRing 17 nHet 1
Eye Irritation 0.173 fChar 0 nRig 21
Flexibility 0.238 Stereo Centers 8 TPSA 20.23
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) 412.702 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.454
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.556 H-HT 0.179 DILI 0.559
AMES 0.005 Rat Oral Acute Toxicity 0.006 FDAMDD 0.29
Skin Sensitization 0.947 Carcinogencity 0.187 Eye Corrosion 0.021
Eye Irritation 0.173 Respiratory Toxicity 0.749 Bioconcentration Factors 2.989
IGC50 4.604 LC50FM LC50DM 4.971
NR-AR 0.089 NR-AR-LBD 0.067 NR-AhR 0
NR-Aromatase 0.047 NR-ER 0.198 NR-ER-LBD 0.494
NR-PPAR-gamma 0.013 SR-ARE 0.197 SR-ATAD5 0.007
SR-HSE 0.082 SR-MMP 0.699
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD09004 Foot Ulcer 1.0002227534e-02
TCMD00077 Abdominal Neoplasms 1.0074066187e-02
TCMD17268 oligodendroglioma 1.0093259474e-02
TCMD13114 Leishmaniasis, Mucocutaneous 1.0103201771e-02
TCMD16768 Neutrophil Chemotactic Response, Abnormal 1.0240785132e-02
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