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 TCMI19487
Ingredient name [(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] (E)-2-methylbut-2-enoate
Formula C33H46O13
PubChem CID 44351819
InChIKey WZIKPCCWYGZOKS-ZSNGPAJNSA-N
IUPAC name [(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] (E)-2-methylbut-2-enoate
Canonical SMILES CC=C(C)C(=O)OC1C(C2(C(CC3C(C2C(C4(C1=C(C(C4)O)C)C(C)(C)O)OC(=O)C)(CO3)OC(=O)C)OC(=O)C)C)OC(=O)C
Isomeric SMILES C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@H]3[C@]([C@H]2[C@@H]([C@]4(C1=C([C@H](C4)O)C)C(C)(C)O)OC(=O)C)(CO3)OC(=O)C)OC(=O)C)C)OC(=O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 650.7 Volume 640.916 Density 1.015
nHA 13 nHD 2 nRot 12
nRing 4 MaxRing 16 nHet 13
Eye Irritation 0.025 fChar 0 nRig 25
Flexibility 0.48 Stereo Centers 10 TPSA 181.19
logS -5.0 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) 650.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 13 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 12 Yes
Quantitative estimation of drug-likeness  :  0.177
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.138 H-HT 0.967 DILI 0.83
AMES 0.136 Rat Oral Acute Toxicity 0.473 FDAMDD 0.603
Skin Sensitization 0.252 Carcinogencity 0.037 Eye Corrosion 0.004
Eye Irritation 0.025 Respiratory Toxicity 0.973 Bioconcentration Factors 1.132
IGC50 4.79 LC50FM LC50DM 7.974
NR-AR 0.391 NR-AR-LBD 0.746 NR-AhR 0.004
NR-Aromatase 0.344 NR-ER 0.176 NR-ER-LBD 0.414
NR-PPAR-gamma 0.079 SR-ARE 0.536 SR-ATAD5 0.676
SR-HSE 0.803 SR-MMP 0.884
Basic Information
Related Chinese Medicinal Materials
BACK