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Basic Information
Basic Information
Structure Compound Image
ID TCMI24045
Ingredient name Garcinone E
Formula C28H32O6
PubChem CID 10298511
InChIKey WVJYEKGQSBGNRP-UHFFFAOYSA-N
IUPAC name 2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
Canonical SMILES CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3C2=O)CC=C(C)C)O)O)CC=C(C)C)O)C
Isomeric SMILES CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3C2=O)CC=C(C)C)O)O)CC=C(C)C)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 464.22 Volume 493.551 Density 0.941
nHA 6 nHD 4 nRot 6
nRing 3 MaxRing 14 nHet 6
Eye Irritation 0.438 fChar 0 nRig 20
Flexibility 0.3 Stereo Centers 0 TPSA 111.13
logS -3.0 logP logD 3.0
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) 464.22 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 8.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.194
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.003 H-HT 0.974 DILI 0.953
AMES 0.132 Rat Oral Acute Toxicity 0.363 FDAMDD 0.042
Skin Sensitization 0.928 Carcinogencity 0.095 Eye Corrosion 0.003
Eye Irritation 0.438 Respiratory Toxicity 0.172 Bioconcentration Factors 1.209
IGC50 4.481 LC50FM LC50DM 6.159
NR-AR 0.008 NR-AR-LBD 0.088 NR-AhR 0.663
NR-Aromatase 0.854 NR-ER 0.879 NR-ER-LBD 0.806
NR-PPAR-gamma 0.945 SR-ARE 0.86 SR-ATAD5 0.027
SR-HSE 0.747 SR-MMP 0.972
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12080 Influenza A 1.0030996636e-02
TCMD10347 HER2 gene amplification 1.0220303267e-03
TCMD16226 Neonatal infection 1.0355243716e-05
TCMD10294 Hepatitis B 1.0667248428e-03
TCMD06397 Dengue Fever 1.0749845796e-04
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