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Basic Information
Basic Information
Structure Compound Image
ID TCMI01154
Ingredient name (1S,3abeta,8aalpha)-1alpha-Methyl-4alpha-(hydroxymethyl)-7beta-[1-methyl-1-(beta-D-glucopyranosyloxy)ethyl]decahydroazulene-2-one
Formula C21H36O8
PubChem CID 10938610
InChIKey DHMIZXHFFCWELB-BWWMJFBFSA-N
IUPAC name (1S,3aS,4R,7R,8aR)-4-(hydroxymethyl)-1-methyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-2-one
Canonical SMILES CC1C2CC(CCC(C2CC1=O)CO)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O
Isomeric SMILES C[C@H]1[C@@H]2C[C@@H](CC[C@H]([C@H]2CC1=O)CO)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 416.5 Volume 413.788 Density 1.006
nHA 8 nHD 5 nRot 5
nRing 3 MaxRing 10 nHet 8
Eye Irritation 0.171 fChar 0 nRig 18
Flexibility 0.278 Stereo Centers 10 TPSA 136.68
logS -2.0 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) 416.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.417
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.086 H-HT 0.305 DILI 0.292
AMES 0.05 Rat Oral Acute Toxicity 0.025 FDAMDD 0.021
Skin Sensitization 0.087 Carcinogencity 0.074 Eye Corrosion 0.005
Eye Irritation 0.171 Respiratory Toxicity 0.36 Bioconcentration Factors 0.319
IGC50 2.132 LC50FM LC50DM 2.668
NR-AR 0.751 NR-AR-LBD 0.142 NR-AhR 0.006
NR-Aromatase 0.063 NR-ER 0.725 NR-ER-LBD 0.223
NR-PPAR-gamma 0.004 SR-ARE 0.056 SR-ATAD5 0.014
SR-HSE 0.007 SR-MMP 0.063
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD09417 Generalized myoclonic seizures 1.0041207662e-02
TCMD19135 Porokeratosis, Disseminated Superficial Actinic 1.0560478699e-04
TCMD07227 Dyskinetic syndrome 1.2306236404e-02
TCMD05727 Congestive heart failure 1.3066078463e-02
TCMD11230 Hypocholesterolemia 1.3212499864e-02
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