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 TCMI10893
Ingredient name (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Formula C35H60O6
PubChem CID 101352692
InChIKey PJWPOUFMMWFJOL-UYCUMJCUSA-N
IUPAC name (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES CCC(CCC(C)C1CCC2C1(CCC3C2C=CC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
Isomeric SMILES CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 576.8 Volume 621.239 Density 0.928
nHA 6 nHD 4 nRot 9
nRing 5 MaxRing 17 nHet 6
Eye Irritation 0.121 fChar 0 nRig 26
Flexibility 0.346 Stereo Centers 15 TPSA 99.38
logS -5.0 logP logD 6.0
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) 576.8 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.263
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.702 H-HT 0.068 DILI 0.038
AMES 0.012 Rat Oral Acute Toxicity 0.015 FDAMDD 0.021
Skin Sensitization 0.902 Carcinogencity 0.033 Eye Corrosion 0.01
Eye Irritation 0.121 Respiratory Toxicity 0.73 Bioconcentration Factors 2.312
IGC50 5.247 LC50FM LC50DM 5.864
NR-AR 0.006 NR-AR-LBD 0.01 NR-AhR 0.001
NR-Aromatase 0.022 NR-ER 0.256 NR-ER-LBD 0.235
NR-PPAR-gamma 0.015 SR-ARE 0.103 SR-ATAD5 0.007
SR-HSE 0.029 SR-MMP 0.876
Basic Information
Related Chinese Medicinal Materials
BACK