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Basic Information
Basic Information
Structure Compound Image
ID TCMI01683
Ingredient name (2S)-2alpha-[3-Methoxy-4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-1-benzopyran-4-one
Formula C28H34O16
PubChem CID 11643048
InChIKey LDACQRLKWKLUEW-NJURIWNDSA-N
IUPAC name (2S)-5-hydroxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Canonical SMILES COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Isomeric SMILES COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 626.6 Volume 572.25 Density 1.094
nHA 16 nHD 9 nRot 8
nRing 5 MaxRing 10 nHet 16
Eye Irritation 0.018 fChar 0 nRig 30
Flexibility 0.267 Stereo Centers 11 TPSA 254.52
logS -4.0 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) 626.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 16 Yes
Number of Hydrogen Bond Donors (NumHDonors) 9 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.146
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.279 H-HT 0.191 DILI 0.949
AMES 0.253 Rat Oral Acute Toxicity 0.07 FDAMDD 0.002
Skin Sensitization 0.235 Carcinogencity 0.608 Eye Corrosion 0.003
Eye Irritation 0.018 Respiratory Toxicity 0.052 Bioconcentration Factors 0.657
IGC50 4.182 LC50FM LC50DM 7.101
NR-AR 0.092 NR-AR-LBD 0.799 NR-AhR 0.309
NR-Aromatase 0.14 NR-ER 0.538 NR-ER-LBD 0.023
NR-PPAR-gamma 0.079 SR-ARE 0.154 SR-ATAD5 0.05
SR-HSE 0.003 SR-MMP 0.215
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD07300 Ear Diseases 1.0012755040e-02
TCMD18261 Peanut Hypersensitivity 1.0012755040e-02
TCMD04524 Cholangiocarcinoma 1.0014409821e-02
TCMD08670 Fatty Liver 1.0015369575e-03
TCMD17354 Opportunistic Infections 1.0035113706e-03
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