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 TCMI02441
Ingredient name 4-[2-[(1R,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
Formula C20H28O4
PubChem CID 101127100
InChIKey ROPZFDGMJDAXOR-YKCBXCCJSA-N
IUPAC name 4-[2-[(1R,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
Canonical SMILES CC12CCC(=O)C(C1CCC(=C)C2CCC3=CCOC3=O)(C)CO
Isomeric SMILES C[C@@]12CCC(=O)[C@@]([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 332.4 Volume 353.422 Density 0.94
nHA 4 nHD 1 nRot 4
nRing 3 MaxRing 10 nHet 4
Eye Irritation 0.343 fChar 0 nRig 19
Flexibility 0.211 Stereo Centers 4 TPSA 63.6
logS -4.0 logP logD 2.0
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) 332.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.634
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.031 H-HT 0.146 DILI 0.068
AMES 0.083 Rat Oral Acute Toxicity 0.039 FDAMDD 0.91
Skin Sensitization 0.524 Carcinogencity 0.116 Eye Corrosion 0.012
Eye Irritation 0.343 Respiratory Toxicity 0.539 Bioconcentration Factors 0.469
IGC50 3.191 LC50FM LC50DM 4.006
NR-AR 0.654 NR-AR-LBD 0.632 NR-AhR 0.237
NR-Aromatase 0.763 NR-ER 0.569 NR-ER-LBD 0.021
NR-PPAR-gamma 0.005 SR-ARE 0.477 SR-ATAD5 0.044
SR-HSE 0.433 SR-MMP 0.308
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13374 Lip and Oral Cavity Carcinoma 1.0007907143e-09
TCMD03556 Carcinoma breast stage IV 1.0025823945e-05
TCMD18312 Pelvic Organ Prolapse 1.0039952285e-06
TCMD11520 Idiopathic intracranial hypertension with papilledema 1.0060691984e-02
TCMD02329 Autoimmune myocarditis 1.0078560545e-03
  • «
  • 1
  • 2
  • 3
  • …
  • 269
  • »
BACK