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Basic Information
Basic Information
Structure Compound Image
ID TCMI14838
Ingredient name 7-[(E)-3-(4-Hydroxyphenyl)-2-propenoyl]patrinoside
Formula C30H40O13
PubChem CID 102148076
InChIKey YBPRXLUHKFNPNS-ZHSMRHMWSA-N
IUPAC name [(1S,4aS,6S,7S,7aS)-7-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
Canonical SMILES CC(C)CC(=O)OC1C2C(CC(C2CO)OC(=O)C=CC3=CC=C(C=C3)O)C(=CO1)COC4C(C(C(C(O4)CO)O)O)O
Isomeric SMILES CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@H]2CO)OC(=O)/C=C/C3=CC=C(C=C3)O)C(=CO1)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 608.6 Volume 589.028 Density 1.033
nHA 13 nHD 6 nRot 13
nRing 4 MaxRing 9 nHet 13
Eye Irritation 0.035 fChar 0 nRig 25
Flexibility 0.52 Stereo Centers 10 TPSA 201.67
logS -3.0 logP logD 2.0
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) 608.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 13 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 13 Yes
Quantitative estimation of drug-likeness  :  0.147
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.07 H-HT 0.198 DILI 0.669
AMES 0.629 Rat Oral Acute Toxicity 0.07 FDAMDD 0.466
Skin Sensitization 0.821 Carcinogencity 0.873 Eye Corrosion 0.003
Eye Irritation 0.035 Respiratory Toxicity 0.755 Bioconcentration Factors 0.6
IGC50 3.641 LC50FM LC50DM 5.114
NR-AR 0.909 NR-AR-LBD 0.881 NR-AhR 0.007
NR-Aromatase 0.018 NR-ER 0.85 NR-ER-LBD 0.033
NR-PPAR-gamma 0.015 SR-ARE 0.34 SR-ATAD5 0.021
SR-HSE 0.005 SR-MMP 0.375
Basic Information
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