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Basic Information
Basic Information
Structure Compound Image
ID TCMI00532
Ingredient name Arctiin
Formula C27H34O11
PubChem CID 100528
InChIKey XOJVHLIYNSOZOO-SWOBOCGESA-N
IUPAC name (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
Canonical SMILES COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC
Isomeric SMILES COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 534.558 Volume 519.56 Density 1.028
nHA 11 nHD 4 nRot 10
nRing 4 MaxRing 6 nHet 11
Eye Irritation 0.012 fChar 0 nRig 24
Flexibility 0.417 Stereo Centers 7 TPSA 153.37
logS -4.0 logP logD 1.0
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) 534.558 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.315
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.506 H-HT 0.381 DILI 0.552
AMES 0.09 Rat Oral Acute Toxicity 0.008 FDAMDD 0.04
Skin Sensitization 0.583 Carcinogencity 0.156 Eye Corrosion 0.003
Eye Irritation 0.012 Respiratory Toxicity 0.034 Bioconcentration Factors 1.001
IGC50 4.074 LC50FM LC50DM 6.844
NR-AR 0.753 NR-AR-LBD 0.302 NR-AhR 0.096
NR-Aromatase 0.533 NR-ER 0.331 NR-ER-LBD 0.068
NR-PPAR-gamma 0.005 SR-ARE 0.426 SR-ATAD5 0.16
SR-HSE 0.008 SR-MMP 0.06
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD20520 Retinal Artery Occlusion 1.0022325060e-03
TCMD22972 Tetanus 1.0026584236e-02
TCMD07669 Enterocolitis, Pseudomembranous 1.0074600849e-02
TCMD14227 Malignant Peripheral Nerve Sheath Tumor 1.0079292853e-03
TCMD05073 Clonic Seizures 1.0081026795e-03
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