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Basic Information
Basic Information
Structure Compound Image
ID TCMI21904
Ingredient name Dicliripariside C
Formula C29H34O15
PubChem CID 44257592
InChIKey MBRCWLXDYZVRRR-XIQVQKBNSA-N
IUPAC name 8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Canonical SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)C(=O)C=C(O4)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
Isomeric SMILES CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C=C(O4)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 622.6 Volume 578.119 Density 1.076
nHA 15 nHD 7 nRot 8
nRing 5 MaxRing 10 nHet 15
Eye Irritation 0.011 fChar 0 nRig 30
Flexibility 0.267 Stereo Centers 10 TPSA 227.2
logS -4.0 logP logD 1.0
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) 622.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 15 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.163
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.195 H-HT 0.182 DILI 0.968
AMES 0.709 Rat Oral Acute Toxicity 0.028 FDAMDD 0.007
Skin Sensitization 0.048 Carcinogencity 0.346 Eye Corrosion 0.003
Eye Irritation 0.011 Respiratory Toxicity 0.019 Bioconcentration Factors 1.043
IGC50 4.149 LC50FM LC50DM 6.587
NR-AR 0.58 NR-AR-LBD 0.484 NR-AhR 0.846
NR-Aromatase 0.872 NR-ER 0.438 NR-ER-LBD 0.078
NR-PPAR-gamma 0.791 SR-ARE 0.368 SR-ATAD5 0.231
SR-HSE 0.016 SR-MMP 0.375
Basic Information
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