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Basic Information
Basic Information
Structure Compound Image
ID TCMI33152
Ingredient name Sanjoinine G1
Formula C31H44N4O5
PubChem CID 10460277
InChIKey HEBPXDNWUOXIPK-XLIKFSOKSA-N
IUPAC name (2S)-2-(dimethylamino)-N-[(3S,4S,7S,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-phenylpropanamide
Isomeric SMILES CC(C)C[C@H]1C(=O)NC[C@@H](C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C(C)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 552.7 Volume 583.273 Density 0.947
nHA 9 nHD 4 nRot 9
nRing 4 MaxRing 6 nHet 9
Eye Irritation 0.006 fChar 0 nRig 26
Flexibility 0.346 Stereo Centers 5 TPSA 120
logS -4.0 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) 552.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.399
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.398 H-HT 0.734 DILI 0.182
AMES 0.018 Rat Oral Acute Toxicity 0.208 FDAMDD 0.917
Skin Sensitization 0.042 Carcinogencity 0.033 Eye Corrosion 0.003
Eye Irritation 0.006 Respiratory Toxicity 0.451 Bioconcentration Factors 0.574
IGC50 3.564 LC50FM LC50DM 6.592
NR-AR 0.011 NR-AR-LBD 0.002 NR-AhR 0.011
NR-Aromatase 0.005 NR-ER 0.443 NR-ER-LBD 0.005
NR-PPAR-gamma 0.081 SR-ARE 0.05 SR-ATAD5 0.004
SR-HSE 0.008 SR-MMP 0.329
Basic Information
Related Targets
Basic Information
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