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Basic Information
Basic Information
Structure Compound Image
ID TCMI10725
Ingredient name Ignavine
Formula C27H31NO5
PubChem CID 3035320
InChIKey FOIZZXKAYVIZQC-HBFXMWHYSA-N
IUPAC name [(3R,4R,5R,11S,13R,16R,17R,18R)-4,13,18-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
Canonical SMILES CC12CN3C4C1C5(C3C6CC7CC5(C6(C4)C(C7=C)O)O)CC(C2O)OC(=O)C8=CC=CC=C8
Isomeric SMILES C[C@]12CN3[C@H]4[C@H]1C5(C3C6C[C@H]7C[C@@]5(C6(C4)[C@@H](C7=C)O)O)C[C@H]([C@@H]2O)OC(=O)C8=CC=CC=C8
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 449.5 Volume 448.862 Density 1.001
nHA 6 nHD 3 nRot 3
nRing 10 MaxRing 6 nHet 6
Eye Irritation 0.01 fChar 0 nRig 33
Flexibility 0.091 Stereo Centers 13 TPSA 90.23
logS -4.0 logP logD 1.0
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) 449.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.471
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.847 H-HT 0.433 DILI 0.315
AMES 0.011 Rat Oral Acute Toxicity 0.99 FDAMDD 0.993
Skin Sensitization 0.139 Carcinogencity 0.162 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.961 Bioconcentration Factors 0.519
IGC50 4.309 LC50FM LC50DM 7.587
NR-AR 0.478 NR-AR-LBD 0.01 NR-AhR 0.35
NR-Aromatase 0.008 NR-ER 0.22 NR-ER-LBD 0.01
NR-PPAR-gamma 0.004 SR-ARE 0.024 SR-ATAD5 0.008
SR-HSE 0.007 SR-MMP 0.157
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD03094 Bothnia Retinal Dystrophy 1.0000570184e-06
TCMD18081 Paranasal Sinus Disorder 1.0000570184e-06
TCMD19412 Primary Cutaneous Mucinous Carcinoma 1.0000570184e-06
TCMD10347 HER2 gene amplification 1.0076551679e-03
TCMD10227 Hemorrhagic Fever, Ebola 1.0098505748e-02
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