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Basic Information
Basic Information
Structure Compound Image
ID TCMI17131
Ingredient name 7-[3-[(4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Formula C26H28O14
PubChem CID 73755987
InChIKey NTDLXWMIWOECHG-YRCFQSNFSA-N,NTDLXWMIWOECHG-BQEGIIPGSA-N
IUPAC name 7-[3-[(4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Canonical SMILES C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O
Isomeric SMILES C1[C@@](C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 564.15 Volume 517.441 Density 1.09
nHA 14 nHD 8 nRot 7
nRing 5 MaxRing 10 nHet 14
Eye Irritation 0.044 fChar 0 nRig 29
Flexibility 0.241 Stereo Centers 8 TPSA 228.97
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) 564.15 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 14 Yes
Number of Hydrogen Bond Donors (NumHDonors) 8 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.164
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.431 H-HT 0.109 DILI 0.956
AMES 0.671 Rat Oral Acute Toxicity 0.015 FDAMDD 0.004
Skin Sensitization 0.805 Carcinogencity 0.384 Eye Corrosion 0.003
Eye Irritation 0.044 Respiratory Toxicity 0.025 Bioconcentration Factors 0.638
IGC50 3.714 LC50FM LC50DM 5.209
NR-AR 0.028 NR-AR-LBD 0.814 NR-AhR 0.77
NR-Aromatase 0.931 NR-ER 0.464 NR-ER-LBD 0.264
NR-PPAR-gamma 0.51 SR-ARE 0.383 SR-ATAD5 0.59
SR-HSE 0.03 SR-MMP 0.673
Basic Information
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