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Basic Information
Basic Information
Structure Compound Image
ID TCMI09012
Ingredient name Diosbulbiside B
Formula C45H72O18
PubChem CID 44606590
InChIKey YKBUCKAOBGDVKZ-LJVVACJKSA-N
IUPAC name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7(C(C9(O8)CCC(CO9)(C)O)C)O)C)C)CO)O)O)O)O
Isomeric SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@]7([C@@H]([C@]9(O8)CC[C@](CO9)(C)O)C)O)C)C)CO)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 901 Volume 865.455 Density 1.04
nHA 18 nHD 10 nRot 7
nRing 9 MaxRing 20 nHet 18
Eye Irritation 0.008 fChar 0 nRig 48
Flexibility 0.146 Stereo Centers 26 TPSA 276.14
logS -3.0 logP logD 1.0
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) 901 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 18 Yes
Number of Hydrogen Bond Donors (NumHDonors) 10 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.144
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.562 H-HT 0.192 DILI 0.023
AMES 0.106 Rat Oral Acute Toxicity 0.26 FDAMDD 0.136
Skin Sensitization 0.857 Carcinogencity 0.312 Eye Corrosion 0.003
Eye Irritation 0.008 Respiratory Toxicity 0.983 Bioconcentration Factors 0.898
IGC50 3.178 LC50FM LC50DM 4.009
NR-AR 0.456 NR-AR-LBD 0.831 NR-AhR 0
NR-Aromatase 0.726 NR-ER 0.466 NR-ER-LBD 0.442
NR-PPAR-gamma 0.081 SR-ARE 0.359 SR-ATAD5 0.717
SR-HSE 0.016 SR-MMP 0.841
Basic Information
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