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Basic Information
Basic Information
Structure Compound Image
ID TCMI00792
Ingredient name Trachelogenin
Formula C21H24O7
PubChem CID 452855
InChIKey YFVZKLQNMNKWSB-BTYIYWSLSA-N
IUPAC name (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Canonical SMILES COC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)OC
Isomeric SMILES COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 388.4 Volume 389.179 Density 0.997
nHA 7 nHD 2 nRot 7
nRing 3 MaxRing 6 nHet 7
Eye Irritation 0.072 fChar 0 nRig 18
Flexibility 0.389 Stereo Centers 2 TPSA 94.45
logS -4.0 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) 388.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.702
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.209 H-HT 0.286 DILI 0.299
AMES 0.062 Rat Oral Acute Toxicity 0.046 FDAMDD 0.494
Skin Sensitization 0.127 Carcinogencity 0.731 Eye Corrosion 0.003
Eye Irritation 0.072 Respiratory Toxicity 0.043 Bioconcentration Factors 1.156
IGC50 4.256 LC50FM LC50DM 5.823
NR-AR 0.076 NR-AR-LBD 0.312 NR-AhR 0.726
NR-Aromatase 0.765 NR-ER 0.648 NR-ER-LBD 0.471
NR-PPAR-gamma 0.092 SR-ARE 0.65 SR-ATAD5 0.762
SR-HSE 0.103 SR-MMP 0.677
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD06759 Diabetic peripheral neuropathy 1.2157461135e-04
TCMD14704 Mental Depression 1.4842158066e-02
TCMD07605 Endometrial Carcinoma 1.5807898188e-02
TCMD04474 Childhood Osteosarcoma 2.5353614873e-02
TCMD17636 Osteosarcoma of bone 2.6298036666e-02
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