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Basic Information
Basic Information
Structure Compound Image
ID TCMI01336
Ingredient name (25s)-26-O-beta-d-glucopyranosyl-5beta-furost-20(22)-en-3beta,15beta,26-triol-3-O-[alpha-l-rhamno-pyranosyl-(1-4)]-beta-d-glucopyranoside
Formula C45H74O18
PubChem CID 129824589
InChIKey JEUCCBMKHOENLC-RIDQCZGHSA-N
IUPAC name (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,2S,3S,4R,8S,9S,12S,13S,16S,18R)-3-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Canonical SMILES CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3)CCC5C4CCC6(C5C(C7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)O)C)C)CO)O)O)O
Isomeric SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5[C@@H]([C@H]7[C@@H]6C(=C(O7)CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)C)C)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 903.069 Volume 874.012 Density 1.033
nHA 18 nHD 11 nRot 12
nRing 8 MaxRing 20 nHet 18
Eye Irritation 0.008 fChar 0 nRig 42
Flexibility 0.286 Stereo Centers 26 TPSA 287.14
logS -3.0 logP logD 3.0
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) 903.069 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 18 Yes
Number of Hydrogen Bond Donors (NumHDonors) 11 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 12 Yes
Quantitative estimation of drug-likeness  :  0.107
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.697 H-HT 0.206 DILI 0.035
AMES 0.094 Rat Oral Acute Toxicity 0.285 FDAMDD 0.023
Skin Sensitization 0.953 Carcinogencity 0.065 Eye Corrosion 0.003
Eye Irritation 0.008 Respiratory Toxicity 0.985 Bioconcentration Factors 1.127
IGC50 3.776 LC50FM LC50DM 5.134
NR-AR 0.867 NR-AR-LBD 0.52 NR-AhR 0.001
NR-Aromatase 0.384 NR-ER 0.731 NR-ER-LBD 0.598
NR-PPAR-gamma 0.01 SR-ARE 0.166 SR-ATAD5 0.541
SR-HSE 0.008 SR-MMP 0.348
Basic Information
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