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Basic Information
Basic Information
Structure Compound Image
ID TCMI22232
Ingredient name (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Formula C39H62O13
PubChem CID 24862011
InChIKey NIAXDPKRLMXOKV-HLAVLWPQSA-N
IUPAC name (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Canonical SMILES CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)C)C)OC18CCC(CO8)(C)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=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)C)C)O[C@]18CC[C@](CO8)(C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 738.9 Volume 726.285 Density 1.017
nHA 13 nHD 7 nRot 5
nRing 8 MaxRing 20 nHet 13
Eye Irritation 0.01 fChar 0 nRig 42
Flexibility 0.119 Stereo Centers 21 TPSA 196.99
logS -4.0 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) 738.9 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 13 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.201
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.801 H-HT 0.231 DILI 0.039
AMES 0.168 Rat Oral Acute Toxicity 0.175 FDAMDD 0.328
Skin Sensitization 0.681 Carcinogencity 0.497 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.985 Bioconcentration Factors 1.028
IGC50 2.948 LC50FM LC50DM 4.076
NR-AR 0.224 NR-AR-LBD 0.839 NR-AhR 0.001
NR-Aromatase 0.676 NR-ER 0.186 NR-ER-LBD 0.338
NR-PPAR-gamma 0.153 SR-ARE 0.293 SR-ATAD5 0.512
SR-HSE 0.034 SR-MMP 0.881
Basic Information
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