Logo
  • Home
  • Syndromes
  • Formulas
  • Chinese patent drugs
  • Chinese Medicinal Materials
  • Ingredients
  • Targets
  • Diseases
  • Q&A
  • Tools
    • Data annotation
    • Data Mining
    • Enrichment analysis
    • Network localization and separation
    • Knowledge graph
  • Help
Basic Information
Basic Information
Structure Compound Image
ID TCMI02245
Ingredient name (3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
Formula C34H50O24
PubChem CID 11216673
InChIKey DFVLIZPLEYDJGZ-WCRQANGKSA-N
IUPAC name (3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
Canonical SMILES C=CC1C(OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)COC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)O)O
Isomeric SMILES C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 842.7 Volume 745.701 Density 1.13
nHA 24 nHD 13 nRot 13
nRing 6 MaxRing 10 nHet 24
Eye Irritation 0.026 fChar 0 nRig 37
Flexibility 0.351 Stereo Centers 22 TPSA 372.36
logS -1.0 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) 842.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 24 Yes
Number of Hydrogen Bond Donors (NumHDonors) 13 Yes
Wildman-Crippen LogP value (MolLogP) -3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 13 Yes
Quantitative estimation of drug-likeness  :  0.06
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.446 H-HT 0.091 DILI 0.031
AMES 0.068 Rat Oral Acute Toxicity 0.055 FDAMDD 0.001
Skin Sensitization 0.245 Carcinogencity 0.23 Eye Corrosion 0.003
Eye Irritation 0.026 Respiratory Toxicity 0.006 Bioconcentration Factors 0.46
IGC50 2.555 LC50FM LC50DM 4.686
NR-AR 0.465 NR-AR-LBD 0.815 NR-AhR 0.003
NR-Aromatase 0.132 NR-ER 0.721 NR-ER-LBD 0.489
NR-PPAR-gamma 0.003 SR-ARE 0.106 SR-ATAD5 0.557
SR-HSE 0.002 SR-MMP 0.144
Basic Information
Related Chinese Medicinal Materials
BACK