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Basic Information
Basic Information
Structure Compound Image
ID TCMI09006
Ingredient name 26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-23(S)-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[beta-D-glucopyranosyl(1-3)]-beta-D-glucopyranoside
Formula C53H88O23
PubChem CID 52931423
InChIKey MBEWFQBRZYAFPE-YLHQKFOPSA-N
IUPAC name (2S,3S,5R)-2-[(2R,4S,5R)-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-16-[(3S,5R)-3-methoxy-5-methyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-1-en-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Canonical SMILES CCC1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC(=C)C(CC(C)COC8C(C(C(C(O8)CO)O)O)O)OC
Isomeric SMILES CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)C)C)OC(=C)[C@H](C[C@@H](C)CO[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 1093.2 Volume 1053.694 Density 1.037
nHA 23 nHD 13 nRot 19
nRing 8 MaxRing 17 nHet 23
Eye Irritation 0.004 fChar 0 nRig 45
Flexibility 0.422 Stereo Centers 30 TPSA 355.29
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) 1093.2 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 23 Yes
Number of Hydrogen Bond Donors (NumHDonors) 13 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 19 Yes
Quantitative estimation of drug-likeness  :  0.05
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.357 H-HT 0.182 DILI 0.028
AMES 0.084 Rat Oral Acute Toxicity 0.505 FDAMDD 0.026
Skin Sensitization 0.27 Carcinogencity 0.309 Eye Corrosion 0.003
Eye Irritation 0.004 Respiratory Toxicity 0.941 Bioconcentration Factors 0.761
IGC50 3.464 LC50FM LC50DM 4.717
NR-AR 0.399 NR-AR-LBD 0.887 NR-AhR 0
NR-Aromatase 0.474 NR-ER 0.748 NR-ER-LBD 0.523
NR-PPAR-gamma 0.307 SR-ARE 0.431 SR-ATAD5 0.716
SR-HSE 0.002 SR-MMP 0.481
Basic Information
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