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 TCMI21786
Ingredient name Deserpidine
Formula C32H38N2O8
PubChem CID 8550
InChIKey CVBMAZKKCSYWQR-WCGOZPBSSA-N
IUPAC name methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Canonical SMILES COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
Isomeric SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 578.662 Volume 579.276 Density 0.998
nHA 10 nHD 1 nRot 9
nRing 6 MaxRing 21 nHet 10
Eye Irritation 0.013 fChar 0 nRig 33
Flexibility 0.273 Stereo Centers 6 TPSA 108.55
logS -5.0 logP logD 4.0
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) 578.662 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.414
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.961 H-HT 0.185 DILI 0.903
AMES 0.037 Rat Oral Acute Toxicity 0.81 FDAMDD 0.97
Skin Sensitization 0.349 Carcinogencity 0.109 Eye Corrosion 0.003
Eye Irritation 0.013 Respiratory Toxicity 0.972 Bioconcentration Factors 1.141
IGC50 4.108 LC50FM LC50DM 6.595
NR-AR 0.2 NR-AR-LBD 0.055 NR-AhR 0.921
NR-Aromatase 0.476 NR-ER 0.111 NR-ER-LBD 0.021
NR-PPAR-gamma 0.009 SR-ARE 0.237 SR-ATAD5 0.023
SR-HSE 0.029 SR-MMP 0.491
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD04832 Chronic myeloproliferative disorder 1.0042629195e-02
TCMD05281 Combat Disorders 1.0068708203e-03
TCMD05459 Cone dysfunction syndrome 1.0068708203e-03
TCMD06047 Croup 1.0068708203e-03
TCMD08125 Erythropoietic Protoporphyria 1.0068708203e-03
  • «
  • 1
  • 2
  • 3
  • …
  • 518
  • »
BACK