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 TCMI01267
Ingredient name (2R,3R,4R,5R,6S)-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol
Formula C39H66O13
PubChem CID 102218030
InChIKey KPHPTPDIGJCFBA-XJMSEHDQSA-N
IUPAC name (2R,3R,4R,5R,6S)-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol
Canonical SMILES CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CC(C5(C4CCC3(C2C(C)C(CCC(C)C)O)C)C)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O
Isomeric SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@@]5([C@H]4CC[C@@]3([C@H]2[C@H](C)[C@H](CCC(C)C)O)C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 742.9 Volume 743.398 Density 0.999
nHA 13 nHD 9 nRot 10
nRing 6 MaxRing 17 nHet 13
Eye Irritation 0.01 fChar 0 nRig 32
Flexibility 0.312 Stereo Centers 21 TPSA 218.99
logS -4.0 logP logD 3.0
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) 742.9 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 13 Yes
Number of Hydrogen Bond Donors (NumHDonors) 9 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.143
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.788 H-HT 0.231 DILI 0.032
AMES 0.109 Rat Oral Acute Toxicity 0.097 FDAMDD 0.311
Skin Sensitization 0.886 Carcinogencity 0.217 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.976 Bioconcentration Factors 1.075
IGC50 3.554 LC50FM LC50DM 5.319
NR-AR 0.815 NR-AR-LBD 0.109 NR-AhR 0.001
NR-Aromatase 0.122 NR-ER 0.615 NR-ER-LBD 0.575
NR-PPAR-gamma 0.015 SR-ARE 0.203 SR-ATAD5 0.402
SR-HSE 0.021 SR-MMP 0.624
Basic Information
Related Chinese Medicinal Materials
BACK