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Basic Information
Basic Information
Structure Compound Image
ID TCMI28234
Ingredient name Malonylawobanin
Formula C39H39O22+
PubChem CID 5281258
InChIKey LXITVYYZHYMDFB-AWJFVBHYSA-O
IUPAC name 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid
Canonical SMILES C1=CC(=C(C(=C1)O)O)O
Isomeric SMILES C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 859.7 Volume 733.142 Density 1.064
nHA 18 nHD 9 nRot 11
nRing 6 MaxRing 10 nHet 18
Eye Irritation 0.011 fChar 0 nRig 41
Flexibility 0.268 Stereo Centers 9 TPSA 296.5
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) 859.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 18 Yes
Number of Hydrogen Bond Donors (NumHDonors) 9 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.085
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.055 H-HT 0.875 DILI 0.978
AMES 0.28 Rat Oral Acute Toxicity 0.707 FDAMDD 0.943
Skin Sensitization 0.925 Carcinogencity 0.363 Eye Corrosion 0.003
Eye Irritation 0.011 Respiratory Toxicity 0.398 Bioconcentration Factors 0.319
IGC50 3.781 LC50FM LC50DM 5.038
NR-AR 0.042 NR-AR-LBD 0.524 NR-AhR 0.298
NR-Aromatase 0.831 NR-ER 0.615 NR-ER-LBD 0.172
NR-PPAR-gamma 0.021 SR-ARE 0.338 SR-ATAD5 0.367
SR-HSE 0.03 SR-MMP 0.946
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10171 hemolytic anemia 1.0001456914e-02
TCMD09012 Formaldehyde poisoning 1.0010361197e-02
TCMD09972 Hand Dermatoses 1.0012436045e-02
TCMD08552 Familial Mediterranean Fever 1.0029874439e-05
TCMD03033 Bone Diseases, Developmental 1.0045857982e-02
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