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Basic Information
Basic Information
Structure Compound Image
ID TCMI18421
Ingredient name tris-Epibrassinolide
Formula C28H48O6
PubChem CID 13039058
InChIKey IXVMHGVQKLDRKH-YEJCTVDLSA-N
IUPAC name (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
Canonical SMILES CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O
Isomeric SMILES C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@@H]([C@H]([C@H](C)C(C)C)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 480.686 Volume 508.723 Density 0.944
nHA 6 nHD 4 nRot 5
nRing 4 MaxRing 18 nHet 6
Eye Irritation 0.081 fChar 0 nRig 22
Flexibility 0.227 Stereo Centers 13 TPSA 107.22
logS -4.0 logP logD 4.0
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) 480.686 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.45
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.585 H-HT 0.207 DILI 0.353
AMES 0.038 Rat Oral Acute Toxicity 0.24 FDAMDD 0.045
Skin Sensitization 0.909 Carcinogencity 0.489 Eye Corrosion 0.777
Eye Irritation 0.081 Respiratory Toxicity 0.967 Bioconcentration Factors 0.697
IGC50 3.385 LC50FM LC50DM 4.551
NR-AR 0.937 NR-AR-LBD 0.81 NR-AhR 0.001
NR-Aromatase 0.01 NR-ER 0.818 NR-ER-LBD 0.35
NR-PPAR-gamma 0.004 SR-ARE 0.094 SR-ATAD5 0.008
SR-HSE 0.024 SR-MMP 0.452
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10520 Hermaphroditism 1.0067423826e-03
TCMD22217 Squamous cell carcinoma of tongue 1.0102107212e-06
TCMD05243 Colorectal Cancer 1.0105348300e-07
TCMD12056 Inflammatory dermatosis 1.0110543397e-04
TCMD04366 Childhood Alveolar Rhabdomyosarcoma 1.0134980120e-05
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