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 TCMI08738
Ingredient name (3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-hydroxy-4-isopropyl-1-methyl-hex-5-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Formula C29H48O2
PubChem CID 14161397
InChIKey OPGVEUGCNGNPSX-BDCPAJACSA-N
IUPAC name (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)(C=C)O
Isomeric SMILES C[C@H](CC[C@@](C=C)(C(C)C)O)[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
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 428.701 Volume 488.222 Density 0.877
nHA 2 nHD 2 nRot 6
nRing 4 MaxRing 17 nHet 2
Eye Irritation 0.347 fChar 0 nRig 21
Flexibility 0.286 Stereo Centers 9 TPSA 40.46
logS -6.0 logP logD 5.0
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) 428.701 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.451
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.562 H-HT 0.253 DILI 0.086
AMES 0.002 Rat Oral Acute Toxicity 0.014 FDAMDD 0.848
Skin Sensitization 0.948 Carcinogencity 0.327 Eye Corrosion 0.159
Eye Irritation 0.347 Respiratory Toxicity 0.774 Bioconcentration Factors 2.509
IGC50 4.344 LC50FM LC50DM 4.95
NR-AR 0.443 NR-AR-LBD 0.469 NR-AhR 0.001
NR-Aromatase 0.583 NR-ER 0.375 NR-ER-LBD 0.867
NR-PPAR-gamma 0.024 SR-ARE 0.606 SR-ATAD5 0.033
SR-HSE 0.139 SR-MMP 0.945
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD09145 Fusariosis 4.2897436261e-03
  • «
  • 1
  • »
BACK