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Basic Information
Basic Information
Structure Compound Image
ID TCMI33030
Ingredient name saikosaponin k
Formula C54H88O22
PubChem CID 100962152
InChIKey WOGQWUCNZXPTHJ-LTHQRLMZSA-N
IUPAC name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,14aR,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)O
Isomeric SMILES C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)CO)(C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 1089.3 Volume 897.177 Density 1.017
nHA 17 nHD 11 nRot 9
nRing 8 MaxRing 22 nHet 17
Eye Irritation 0.006 fChar 0 nRig 44
Flexibility 0.205 Stereo Centers 23 TPSA 277.91
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) 1089.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 17 Yes
Number of Hydrogen Bond Donors (NumHDonors) 11 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.137
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.232 H-HT 0.236 DILI 0.009
AMES 0.104 Rat Oral Acute Toxicity 0.119 FDAMDD 0.948
Skin Sensitization 0.057 Carcinogencity 0.015 Eye Corrosion 0.003
Eye Irritation 0.006 Respiratory Toxicity 0.985 Bioconcentration Factors 0.934
IGC50 4.295 LC50FM LC50DM 5.939
NR-AR 0.823 NR-AR-LBD 0.891 NR-AhR 0.001
NR-Aromatase 0.859 NR-ER 0.356 NR-ER-LBD 0.384
NR-PPAR-gamma 0.055 SR-ARE 0.352 SR-ATAD5 0.91
SR-HSE 0.008 SR-MMP 0.914
Basic Information
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