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Basic Information
Basic Information
Structure Compound Image
ID TCMI24161
Ingredient name Geraniin
Formula C41H28O27
PubChem CID 3001497
InChIKey JQQBXPCJFAKSPG-SVYIMCMUSA-N
IUPAC name [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate
Canonical SMILES C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Isomeric SMILES C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 302.04 Volume 282.767 Density 1.068
nHA 7 nHD 5 nRot 1
nRing 3 MaxRing 10 nHet 7
Eye Irritation 0.915 fChar 0 nRig 18
Flexibility 0.056 Stereo Centers 0 TPSA 131.36
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) 302.04 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.343
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.077 H-HT 0.128 DILI 0.989
AMES 0.806 Rat Oral Acute Toxicity 0.092 FDAMDD 0.031
Skin Sensitization 0.91 Carcinogencity 0.12 Eye Corrosion 0.005
Eye Irritation 0.915 Respiratory Toxicity 0.054 Bioconcentration Factors 0.983
IGC50 3.997 LC50FM LC50DM 5.146
NR-AR 0.007 NR-AR-LBD 0.227 NR-AhR 0.955
NR-Aromatase 0.952 NR-ER 0.887 NR-ER-LBD 0.944
NR-PPAR-gamma 0.957 SR-ARE 0.783 SR-ATAD5 0.368
SR-HSE 0.169 SR-MMP 0.942
Basic Information
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