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Basic Information
Basic Information
Structure Compound Image
ID TCMI33642
Ingredient name (9S)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
Formula C42H38O20
PubChem CID 101973350
InChIKey IPQVTOJGNYVQEO-AOYFGLBBSA-N
IUPAC name (9S)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
Canonical SMILES C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
Isomeric SMILES C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@H]2[C@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 862.7 Volume 800.157 Density 1.078
nHA 20 nHD 12 nRot 9
nRing 8 MaxRing 14 nHet 20
Eye Irritation 0.007 fChar 0 nRig 48
Flexibility 0.188 Stereo Centers 12 TPSA 347.96
logS -2.0 logP logD 0.0
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) 862.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 20 Yes
Number of Hydrogen Bond Donors (NumHDonors) 12 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.095
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.087 H-HT 0.269 DILI 0.997
AMES 0.802 Rat Oral Acute Toxicity 0.022 FDAMDD 0.002
Skin Sensitization 0.026 Carcinogencity 0.104 Eye Corrosion 0.003
Eye Irritation 0.007 Respiratory Toxicity 0.01 Bioconcentration Factors 0.763
IGC50 3.738 LC50FM LC50DM 5.448
NR-AR 0.057 NR-AR-LBD 0.298 NR-AhR 0.29
NR-Aromatase 0.09 NR-ER 0.199 NR-ER-LBD 0.013
NR-PPAR-gamma 0.163 SR-ARE 0.016 SR-ATAD5 0.025
SR-HSE 0.003 SR-MMP 0.195
Basic Information
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