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Basic Information
Basic Information
Structure Compound Image
ID TCMI09324
Ingredient name Glyuranolide
Formula C31H44O6
PubChem CID 195396
InChIKey MKDSBDQLSLPNOQ-YDJDNKAXSA-N
IUPAC name methyl (1R,2R,5R,6R,9R,11S,14S,15R,19S,21R)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-5-carboxylate
Canonical SMILES CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C(=O)OC)C)C
Isomeric SMILES C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C(=O)OC)C)(C)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 512.7 Volume 535.589 Density 0.957
nHA 6 nHD 1 nRot 2
nRing 6 MaxRing 23 nHet 6
Eye Irritation 0.033 fChar 0 nRig 32
Flexibility 0.062 Stereo Centers 10 TPSA 89.9
logS -5.0 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) 512.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.497
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.269 H-HT 0.16 DILI 0.033
AMES 0.027 Rat Oral Acute Toxicity 0.785 FDAMDD 0.958
Skin Sensitization 0.082 Carcinogencity 0.038 Eye Corrosion 0.004
Eye Irritation 0.033 Respiratory Toxicity 0.972 Bioconcentration Factors 1.45
IGC50 5.258 LC50FM LC50DM 7.132
NR-AR 0.508 NR-AR-LBD 0.943 NR-AhR 0.138
NR-Aromatase 0.815 NR-ER 0.157 NR-ER-LBD 0.216
NR-PPAR-gamma 0.19 SR-ARE 0.689 SR-ATAD5 0.981
SR-HSE 0.781 SR-MMP 0.912
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD03777 Cardiovirus Infections 1.0098529877e-03
TCMD10227 Hemorrhagic Fever, Ebola 1.0342789757e-03
TCMD09918 Guillain-Barre Syndrome 1.0645646191e-02
TCMD04530 Cholelithiasis 1.0662965316e-02
TCMD10294 Hepatitis B 1.0667248428e-03
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