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Basic Information
Basic Information
Structure Compound Image
ID TCMI18420
Ingredient name Brassinolide
Formula C28H48O6
PubChem CID 115196
InChIKey IXVMHGVQKLDRKH-KNBKMWSGSA-N
IUPAC name (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-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) 480.7 Volume 508.723 Density 0.944
nHA 6 nHD 4 nRot 5
nRing 4 MaxRing 18 nHet 6
Eye Irritation 0.072 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) 480.7 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 0.692 H-HT 0.194 DILI 0.507
AMES 0.049 Rat Oral Acute Toxicity 0.454 FDAMDD 0.042
Skin Sensitization 0.894 Carcinogencity 0.451 Eye Corrosion 0.472
Eye Irritation 0.072 Respiratory Toxicity 0.964 Bioconcentration Factors 0.879
IGC50 3.575 LC50FM LC50DM 5.106
NR-AR 0.902 NR-AR-LBD 0.415 NR-AhR 0.001
NR-Aromatase 0.008 NR-ER 0.789 NR-ER-LBD 0.362
NR-PPAR-gamma 0.003 SR-ARE 0.058 SR-ATAD5 0.012
SR-HSE 0.056 SR-MMP 0.513
Basic Information
Related Targets
Basic Information
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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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