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 TCMI10955
Ingredient name (4aS,6aS,6aS,6bR,8aS,10R,12aR,14bS)-12a-(hydroxymethyl)-10-methoxycarbonyl-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Formula C32H50O5
PubChem CID 162994493
InChIKey STQKYBTXLNHVNM-ZEWQSMEFSA-N
IUPAC name (4aS,6aS,6aS,6bR,8aS,10R,12aR,14bS)-12a-(hydroxymethyl)-10-methoxycarbonyl-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)C(=O)OC)CO)C)C2C1)C)C(=O)O)C
Isomeric SMILES C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(CC[C@H](C3(C)C)C(=O)OC)CO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 514.747 Volume 555.287 Density 0.926
nHA 5 nHD 2 nRot 4
nRing 5 MaxRing 22 nHet 5
Eye Irritation 0.127 fChar 0 nRig 28
Flexibility 0.143 Stereo Centers 8 TPSA 83.83
logS -5.0 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) 514.747 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.326
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.423 DILI 0.031
AMES 0.008 Rat Oral Acute Toxicity 0.255 FDAMDD 0.931
Skin Sensitization 0.13 Carcinogencity 0.366 Eye Corrosion 0.146
Eye Irritation 0.127 Respiratory Toxicity 0.977 Bioconcentration Factors 0.561
IGC50 4.717 LC50FM LC50DM 6.15
NR-AR 0.971 NR-AR-LBD 0.921 NR-AhR 0.001
NR-Aromatase 0.793 NR-ER 0.883 NR-ER-LBD 0.437
NR-PPAR-gamma 0.231 SR-ARE 0.777 SR-ATAD5 0.63
SR-HSE 0.554 SR-MMP 0.899
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD19593 Prostate cancer recurrent 1.0045351651e-03
TCMD14291 Mammary Neoplasms, Human 1.0076498086e-02
TCMD01822 Apparent mineralocorticoid excess 1.0077400893e-13
TCMD16856 Nocturia 1.0088856546e-05
TCMD14214 Malignant Neoplasms 1.0093440416e-04
  • «
  • 1
  • 2
  • 3
  • …
  • 221
  • »
BACK