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Basic Information
Basic Information
Structure Compound Image
ID TCMI32660
Ingredient name Apigenin-8-C-glucoside-2'-rhamnoside
Formula C27H30O14
PubChem CID 20055288
InChIKey LYGPBZVKGHHTIE-NQQFNCMQSA-N
IUPAC name 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
Isomeric SMILES C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 578.5 Volume 534.737 Density 1.081
nHA 14 nHD 9 nRot 5
nRing 5 MaxRing 10 nHet 14
Eye Irritation 0.069 fChar 0 nRig 30
Flexibility 0.167 Stereo Centers 10 TPSA 239.97
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) 578.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 14 Yes
Number of Hydrogen Bond Donors (NumHDonors) 9 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.175
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.384 H-HT 0.192 DILI 0.978
AMES 0.805 Rat Oral Acute Toxicity 0.028 FDAMDD 0.001
Skin Sensitization 0.172 Carcinogencity 0.114 Eye Corrosion 0.003
Eye Irritation 0.069 Respiratory Toxicity 0.036 Bioconcentration Factors 0.681
IGC50 3.882 LC50FM LC50DM 5.014
NR-AR 0.036 NR-AR-LBD 0.838 NR-AhR 0.892
NR-Aromatase 0.934 NR-ER 0.765 NR-ER-LBD 0.873
NR-PPAR-gamma 0.663 SR-ARE 0.318 SR-ATAD5 0.13
SR-HSE 0.006 SR-MMP 0.819
Basic Information
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