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 TCMI01288
Ingredient name (3s,8s,9s,10r,13r,14s,17r)-10,13-Dimethyl-17-[(2r,5s)-5-propan-2-yloctan-2-yl]2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
Formula C30H52O
PubChem CID 15976101
InChIKey KLEXDBGYSOIREE-UIFQYPGESA-N
IUPAC name (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5-propan-2-yloctan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES CCCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
Isomeric SMILES CCC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 428.7 Volume 499.364 Density 0.858
nHA 1 nHD 1 nRot 7
nRing 4 MaxRing 17 nHet 1
Eye Irritation 0.728 fChar 0 nRig 20
Flexibility 0.35 Stereo Centers 9 TPSA 20.23
logS -7.0 logP logD 7.0
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) 428.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 8.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.403
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.95 H-HT 0.139 DILI 0.709
AMES 0.002 Rat Oral Acute Toxicity 0.003 FDAMDD 0.221
Skin Sensitization 0.967 Carcinogencity 0.17 Eye Corrosion 0.938
Eye Irritation 0.728 Respiratory Toxicity 0.553 Bioconcentration Factors 2.713
IGC50 4.993 LC50FM LC50DM 5.375
NR-AR 0.035 NR-AR-LBD 0.046 NR-AhR 0
NR-Aromatase 0.056 NR-ER 0.271 NR-ER-LBD 0.78
NR-PPAR-gamma 0.007 SR-ARE 0.146 SR-ATAD5 0.008
SR-HSE 0.081 SR-MMP 0.685
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD22214 Squamous cell carcinoma of the head and neck 1.0025216470e-03
TCMD09295 Gastritis, atrophic 1.0030125101e-02
TCMD11298 Hypohidrosis 1.0030125101e-02
TCMD03555 Carcinoma breast stage I 1.0033423735e-04
TCMD18904 Pleural mesothelioma malignant advanced 1.0033423735e-04
  • «
  • 1
  • 2
  • 3
  • …
  • 299
  • »
BACK