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Basic Information
Basic Information
Structure Compound Image
ID TCMI02996
Ingredient name (S)-Skyrin 6-arabinofuranoside
Formula C35H26O14
PubChem CID 101718008
InChIKey PWDXNJBYCRETST-CRIWFFECSA-N
IUPAC name 2-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-7-methyl-1-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
Canonical SMILES CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=C(C=C3O)OC4C(C(C(O4)CO)O)O)C5=C6C(=C(C=C5O)O)C(=O)C7=C(C6=O)C=C(C=C7O)C
Isomeric SMILES CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=C(C=C3O)O[C@@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)C5=C6C(=C(C=C5O)O)C(=O)C7=C(C6=O)C=C(C=C7O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 670.6 Volume 634.901 Density 1.055
nHA 14 nHD 8 nRot 4
nRing 7 MaxRing 14 nHet 14
Eye Irritation 0.91 fChar 0 nRig 41
Flexibility 0.098 Stereo Centers 4 TPSA 248.58
logS -10.0 logP logD 2.0
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) 670.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 14 Yes
Number of Hydrogen Bond Donors (NumHDonors) 8 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.133
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.043 H-HT 0.041 DILI 0.987
AMES 0.429 Rat Oral Acute Toxicity 0.014 FDAMDD 0.406
Skin Sensitization 0.453 Carcinogencity 0.556 Eye Corrosion 0.003
Eye Irritation 0.91 Respiratory Toxicity 0.003 Bioconcentration Factors -0.344
IGC50 6.65 LC50FM LC50DM 8.068
NR-AR 0.013 NR-AR-LBD 0.025 NR-AhR 0.924
NR-Aromatase 0.222 NR-ER 0.821 NR-ER-LBD 0.913
NR-PPAR-gamma 0.134 SR-ARE 0.741 SR-ATAD5 0.295
SR-HSE 0.055 SR-MMP 0.991
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD18385 Pericarditis, Constrictive 1.0013273680e-07
TCMD22944 Testicular Germ Cell Tumor 1.0040084841e-03
TCMD08237 Exfoliation Syndrome 1.0058154317e-03
TCMD00737 Adenovirus Infections, Human 1.0068050268e-04
TCMD07465 Elephantiasis, Filarial 1.0068050268e-04
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