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Basic Information
Basic Information
Structure Compound Image
ID TCMI22800
Ingredient name epimedin b
Formula C38H48O19
PubChem CID 5748393
InChIKey OCZZCFAOOWZSRX-LRHLXKJSSA-N
IUPAC name 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(COC2OC3=C(OC4=C(C3=O)C=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)OC)O)O)O)O)O
Isomeric SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 808.8 Volume 748.961 Density 1.058
nHA 18 nHD 9 nRot 11
nRing 6 MaxRing 10 nHet 18
Eye Irritation 0.008 fChar 0 nRig 37
Flexibility 0.297 Stereo Centers 14 TPSA 276.89
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) 808.8 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 18 Yes
Number of Hydrogen Bond Donors (NumHDonors) 9 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.103
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.199 H-HT 0.623 DILI 0.984
AMES 0.74 Rat Oral Acute Toxicity 0.026 FDAMDD 0.002
Skin Sensitization 0.091 Carcinogencity 0.038 Eye Corrosion 0.003
Eye Irritation 0.008 Respiratory Toxicity 0.026 Bioconcentration Factors 1.13
IGC50 4.097 LC50FM LC50DM 6.732
NR-AR 0.783 NR-AR-LBD 0.468 NR-AhR 0.524
NR-Aromatase 0.847 NR-ER 0.582 NR-ER-LBD 0.356
NR-PPAR-gamma 0.104 SR-ARE 0.168 SR-ATAD5 0.104
SR-HSE 0.01 SR-MMP 0.224
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD01906 Arterial Occlusive Diseases 1.0454377362e-02
TCMD16671 Neuromuscular inhibition 1.1932583346e-05
TCMD10787 Huntington Disease 1.2058485833e-02
TCMD16360 Nephrotic Syndrome 1.2618620420e-02
TCMD11115 Hypertensive disease 1.2698053989e-02
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