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 TCMI20766
Ingredient name [(E,6S)-6-hydroxy-6-[(8R,9S,10S,13S,14R,17S)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
Formula C38H54O13
PubChem CID 133556350
InChIKey QKEJRKXVLGOJMB-LUGHYTMHSA-N
IUPAC name [(E,6S)-6-hydroxy-6-[(8R,9S,10S,13S,14R,17S)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
Canonical SMILES CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O
Isomeric SMILES CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)([C@@H]1C(C[C@]2([C@]1(CC(=O)[C@]3([C@@H]2CC=C4[C@@H]3C=C(C(=O)C4(C)C)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)C)C)C)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 718.837 Volume 718.839 Density 0.999
nHA 13 nHD 6 nRot 9
nRing 5 MaxRing 17 nHet 13
Eye Irritation 0.007 fChar 0 nRig 31
Flexibility 0.29 Stereo Centers 13 TPSA 217.35
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) 718.837 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 13 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.119
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.019 H-HT 0.166 DILI 0.046
AMES 0.067 Rat Oral Acute Toxicity 0.86 FDAMDD 0.858
Skin Sensitization 0.263 Carcinogencity 0.875 Eye Corrosion 0.003
Eye Irritation 0.007 Respiratory Toxicity 0.985 Bioconcentration Factors 0.459
IGC50 2.697 LC50FM LC50DM 4.744
NR-AR 0.802 NR-AR-LBD 0.862 NR-AhR 0.004
NR-Aromatase 0.878 NR-ER 0.317 NR-ER-LBD 0.132
NR-PPAR-gamma 0.017 SR-ARE 0.563 SR-ATAD5 0.586
SR-HSE 0.02 SR-MMP 0.911
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD15645 Multiple Sclerosis 1.2999702044e-02
TCMD01092 Akinetic Petit Mal 1.5914655608e-02
TCMD05893 Coronary heart disease 1.5952948323e-03
TCMD05753 Conn Syndrome 1.8495026802e-04
TCMD05519 Congenital Central Hypoventilation Syndrome 3.4318041418e-05
  • «
  • 1
  • 2
  • »
BACK