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Basic Information
Basic Information
Structure Compound Image
ID TCMI18417
Ingredient name Brassicasterol
Formula C28H46O
PubChem CID 5281327
InChIKey OILXMJHPFNGGTO-ZAUYPBDWSA-N
IUPAC name (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Isomeric SMILES C[C@H](/C=C/[C@H](C)C(C)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
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 398.35 Volume 462.136 Density 0.862
nHA 1 nHD 1 nRot 4
nRing 4 MaxRing 17 nHet 1
Eye Irritation 0.17 fChar 0 nRig 21
Flexibility 0.19 Stereo Centers 9 TPSA 20.23
logS -7.0 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) 398.35 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) 4 Yes
Quantitative estimation of drug-likeness  :  0.489
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.035 H-HT 0.187 DILI 0.225
AMES 0.005 Rat Oral Acute Toxicity 0.514 FDAMDD 0.92
Skin Sensitization 0.895 Carcinogencity 0.041 Eye Corrosion 0.016
Eye Irritation 0.17 Respiratory Toxicity 0.713 Bioconcentration Factors 3.035
IGC50 4.8 LC50FM LC50DM 6.293
NR-AR 0.009 NR-AR-LBD 0.076 NR-AhR 0
NR-Aromatase 0.057 NR-ER 0.279 NR-ER-LBD 0.468
NR-PPAR-gamma 0.008 SR-ARE 0.665 SR-ATAD5 0.01
SR-HSE 0.129 SR-MMP 0.876
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD00195 Acne 1.0119205382e-02
TCMD01303 Alzheimer Disease, Early Onset 1.0119205382e-02
TCMD14308 Manic 1.0119205382e-02
TCMD04242 cervical cancer 1.0154074905e-02
TCMD18961 Pneumonitis 1.0157724384e-02
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