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Basic Information
Basic Information
Structure Compound Image
ID TCMI01762
Ingredient name Galbelgin
Formula C22H28O5
PubChem CID 11975378
InChIKey JLJAVUZBHSLLJL-WJWAULOUSA-N
IUPAC name (2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
Canonical SMILES CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Isomeric SMILES C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 372.5 Volume 391.531 Density 0.951
nHA 5 nHD 0 nRot 6
nRing 3 MaxRing 6 nHet 5
Eye Irritation 0.146 fChar 0 nRig 17
Flexibility 0.353 Stereo Centers 4 TPSA 46.15
logS -5.0 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) 372.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.728
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.2 H-HT 0.114 DILI 0.935
AMES 0.154 Rat Oral Acute Toxicity 0.117 FDAMDD 0.033
Skin Sensitization 0.791 Carcinogencity 0.128 Eye Corrosion 0.006
Eye Irritation 0.146 Respiratory Toxicity 0.345 Bioconcentration Factors 2.9
IGC50 4.22 LC50FM LC50DM 6.952
NR-AR 0.568 NR-AR-LBD 0.135 NR-AhR 0.006
NR-Aromatase 0.128 NR-ER 0.23 NR-ER-LBD 0.202
NR-PPAR-gamma 0.002 SR-ARE 0.191 SR-ATAD5 0.053
SR-HSE 0.003 SR-MMP 0.264
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10882 Hyperbilirubinemia, Neonatal 1.0004538739e-17
TCMD09611 Glomerulosclerosis (disorder) 1.0021391116e-02
TCMD14584 Meige Syndrome 1.0021391116e-02
TCMD19456 Primary malignant neoplasm of lung 1.0032292798e-04
TCMD10877 Hyperandrogenism 1.0046363452e-02
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