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Basic Information
Basic Information
Structure Compound Image
ID TCMI19707
Ingredient name 6'-O-p-Methoxy-trans-cinnamoylharpagide
Formula C25H32O12
PubChem CID 10984208
InChIKey FLGNDYLGJFFGQZ-HWOKHOLDSA-N
IUPAC name [(2R,3S,4S,5R,6S)-6-[[(1S,4aS,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
Canonical SMILES CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)OC)O)O)O)O)O)O
Isomeric SMILES C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)OC)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 524.5 Volume 496.394 Density 1.056
nHA 12 nHD 6 nRot 8
nRing 4 MaxRing 9 nHet 12
Eye Irritation 0.029 fChar 0 nRig 24
Flexibility 0.333 Stereo Centers 10 TPSA 184.6
logS -3.0 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) 524.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 12 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.185
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.297 H-HT 0.288 DILI 0.042
AMES 0.181 Rat Oral Acute Toxicity 0.209 FDAMDD 0.388
Skin Sensitization 0.437 Carcinogencity 0.714 Eye Corrosion 0.003
Eye Irritation 0.029 Respiratory Toxicity 0.969 Bioconcentration Factors 0.584
IGC50 3.378 LC50FM LC50DM 6.403
NR-AR 0.141 NR-AR-LBD 0.965 NR-AhR 0.085
NR-Aromatase 0.801 NR-ER 0.701 NR-ER-LBD 0.012
NR-PPAR-gamma 0.503 SR-ARE 0.684 SR-ATAD5 0.871
SR-HSE 0.013 SR-MMP 0.719
Basic Information
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