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Basic Information
Basic Information
Structure Compound Image
ID TCMI01333
Ingredient name (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Formula C45H76O19
PubChem CID 124928673
InChIKey SORUXVRKWOHYEO-GBQVBLGLSA-N
IUPAC name (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
Isomeric SMILES C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 921.1 Volume 885.438 Density 1.04
nHA 19 nHD 12 nRot 13
nRing 8 MaxRing 20 nHet 19
Eye Irritation 0.009 fChar 0 nRig 42
Flexibility 0.31 Stereo Centers 27 TPSA 307.37
logS -3.0 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) 921.1 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 19 Yes
Number of Hydrogen Bond Donors (NumHDonors) 12 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 13 Yes
Quantitative estimation of drug-likeness  :  0.091
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.771 H-HT 0.137 DILI 0.016
AMES 0.088 Rat Oral Acute Toxicity 0.022 FDAMDD 0.005
Skin Sensitization 0.959 Carcinogencity 0.18 Eye Corrosion 0.003
Eye Irritation 0.009 Respiratory Toxicity 0.975 Bioconcentration Factors 0.633
IGC50 2.81 LC50FM LC50DM 2.469
NR-AR 0.712 NR-AR-LBD 0.842 NR-AhR 0
NR-Aromatase 0.635 NR-ER 0.79 NR-ER-LBD 0.496
NR-PPAR-gamma 0.041 SR-ARE 0.162 SR-ATAD5 0.697
SR-HSE 0.004 SR-MMP 0.533
Basic Information
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