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Basic Information
Basic Information
Structure Compound Image
ID TCMI01134
Ingredient name Morroniside
Formula C17H26O11
PubChem CID 11228693
InChIKey YTZSBJLNMIQROD-SFBCHFHNSA-N
IUPAC name methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
Canonical SMILES CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC
Isomeric SMILES C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 406.4 Volume 368.338 Density 1.103
nHA 11 nHD 5 nRot 5
nRing 3 MaxRing 10 nHet 11
Eye Irritation 0.16 fChar 0 nRig 18
Flexibility 0.278 Stereo Centers 10 TPSA 164.37
logS -1.0 logP logD 0.0
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) 406.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.315
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.032 H-HT 0.367 DILI 0.761
AMES 0.613 Rat Oral Acute Toxicity 0.058 FDAMDD 0.392
Skin Sensitization 0.344 Carcinogencity 0.927 Eye Corrosion 0.003
Eye Irritation 0.16 Respiratory Toxicity 0.927 Bioconcentration Factors 0.511
IGC50 1.59 LC50FM LC50DM 2.876
NR-AR 0.457 NR-AR-LBD 0.625 NR-AhR 0.003
NR-Aromatase 0.006 NR-ER 0.515 NR-ER-LBD 0.021
NR-PPAR-gamma 0.003 SR-ARE 0.039 SR-ATAD5 0.009
SR-HSE 0.004 SR-MMP 0.1
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD02459 Bacterial Infections 1.0039801350e-03
TCMD05905 Coronary Vasospasm 1.0067008723e-03
TCMD09606 Glomerulonephritis, Membranoproliferative 1.0086590036e-05
TCMD05960 COVID-19 1.0131588141e-05
TCMD18112 Paraquat lung 1.0133959112e-02
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