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Basic Information
Basic Information
Structure Compound Image
ID TCMI16481
Ingredient name Alatusinine
Formula C38H47NO19
PubChem CID 44566643
InChIKey PDOVVPMFGOLGNT-GFPSWGCNSA-N
IUPAC name [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
Canonical SMILES CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C)OC(=O)C(CCC5=C(C=CC=N5)C(=O)OCC3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
Isomeric SMILES CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C(CCC5=C(C=CC=N5)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 821.8 Volume 772.032 Density 1.064
nHA 20 nHD 2 nRot 13
nRing 5 MaxRing 22 nHet 20
Eye Irritation 0.023 fChar 0 nRig 38
Flexibility 0.342 Stereo Centers 12 TPSA 272.98
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) 821.8 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 20 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 13 Yes
Quantitative estimation of drug-likeness  :  0.27
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.019 H-HT 0.974 DILI 0.963
AMES 0.067 Rat Oral Acute Toxicity 0.063 FDAMDD 0.018
Skin Sensitization 0.107 Carcinogencity 0.081 Eye Corrosion 0.003
Eye Irritation 0.023 Respiratory Toxicity 0.018 Bioconcentration Factors 0.405
IGC50 4.279 LC50FM LC50DM 5.396
NR-AR 0.088 NR-AR-LBD 0.024 NR-AhR 0.003
NR-Aromatase 0.29 NR-ER 0.143 NR-ER-LBD 0.464
NR-PPAR-gamma 0.007 SR-ARE 0.064 SR-ATAD5 0.956
SR-HSE 0.38 SR-MMP 0.759
Basic Information
Related Targets
Basic Information
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