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Basic Information
Basic Information
Structure Compound Image
ID TCMI06433
Ingredient name 1alpha-(beta-D-Glucopyranosyloxy)-7beta-hydroxy-7-[(3-methoxy-4-hydroxy-trans-cinnamoyloxy)methyl]-1,4aalpha,7,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Formula C26H30O14
PubChem CID 11203845
InChIKey UKPFDLLNOGQHNP-LGIASYGQSA-N
IUPAC name (1S,4aS,7R,7aS)-7-hydroxy-7-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Canonical SMILES COC1=C(C=CC(=C1)C=CC(=O)OCC2(C=CC3C2C(OC=C3C(=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Isomeric SMILES COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 566.5 Volume 525.998 Density 1.076
nHA 14 nHD 7 nRot 10
nRing 4 MaxRing 9 nHet 14
Eye Irritation 0.021 fChar 0 nRig 25
Flexibility 0.4 Stereo Centers 9 TPSA 221.9
logS -2.0 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) 566.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 14 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.104
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.027 H-HT 0.095 DILI 0.803
AMES 0.035 Rat Oral Acute Toxicity 0.176 FDAMDD 0.01
Skin Sensitization 0.075 Carcinogencity 0.888 Eye Corrosion 0.003
Eye Irritation 0.021 Respiratory Toxicity 0.612 Bioconcentration Factors 0.439
IGC50 2.895 LC50FM LC50DM 4.554
NR-AR 0.725 NR-AR-LBD 0.547 NR-AhR 0.017
NR-Aromatase 0.042 NR-ER 0.669 NR-ER-LBD 0.01
NR-PPAR-gamma 0.037 SR-ARE 0.215 SR-ATAD5 0.257
SR-HSE 0.013 SR-MMP 0.318
Basic Information
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