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Basic Information
Basic Information
Structure Compound Image
ID TCMI09231
Ingredient name [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Formula C34H42O19
PubChem CID 102004380
InChIKey FHIJMQWMMZEFBL-NVJLXFKSSA-N
IUPAC name [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Canonical SMILES COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O
Isomeric SMILES COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@]3([C@@H]([C@H]([C@@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 754.691 Volume 703.044 Density 1.073
nHA 19 nHD 8 nRot 17
nRing 4 MaxRing 6 nHet 19
Eye Irritation 0.108 fChar 0 nRig 27
Flexibility 0.63 Stereo Centers 9 TPSA 279.05
logS -3.0 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) 754.691 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 19 Yes
Number of Hydrogen Bond Donors (NumHDonors) 8 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 17 Yes
Quantitative estimation of drug-likeness  :  0.076
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.234 H-HT 0.34 DILI 0.613
AMES 0.135 Rat Oral Acute Toxicity 0.004 FDAMDD 0.004
Skin Sensitization 0.945 Carcinogencity 0.057 Eye Corrosion 0.003
Eye Irritation 0.108 Respiratory Toxicity 0.009 Bioconcentration Factors 0.856
IGC50 4.092 LC50FM LC50DM 6.675
NR-AR 0.094 NR-AR-LBD 0.853 NR-AhR 0.134
NR-Aromatase 0.839 NR-ER 0.569 NR-ER-LBD 0.162
NR-PPAR-gamma 0.964 SR-ARE 0.829 SR-ATAD5 0.99
SR-HSE 0.087 SR-MMP 0.787
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD15851 MYELODYSPLASTIC SYNDROME 1.0122120122e-03
TCMD00869 Adult Glioblastoma 1.0126892815e-08
TCMD12298 Intracranial Aneurysm 1.0152662650e-03
TCMD04604 Chordoma 1.0156199982e-02
TCMD03352 Brugada Syndrome 1.0157724384e-02
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