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Basic Information
Basic Information
Structure Compound Image
ID TCMI00352
Ingredient name (+)-S-Myricanol glucoside
Formula C27H36O10
PubChem CID 10973350
InChIKey NPSYWDNXSMBWKP-KUKUFDJQSA-N
IUPAC name (2S,3R,4S,5S,6R)-2-[[(11S)-11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)OC4C(C(C(C(O4)CO)O)O)O
Isomeric SMILES COC1=C2C=C(CCCC[C@@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 520.6 Volume 513.406 Density 1.013
nHA 10 nHD 6 nRot 5
nRing 4 MaxRing 17 nHet 10
Eye Irritation 0.016 fChar 0 nRig 27
Flexibility 0.185 Stereo Centers 6 TPSA 158.3
logS -4.0 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) 520.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.339
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.459 H-HT 0.188 DILI 0.018
AMES 0.267 Rat Oral Acute Toxicity 0.027 FDAMDD 0.865
Skin Sensitization 0.926 Carcinogencity 0.031 Eye Corrosion 0.003
Eye Irritation 0.016 Respiratory Toxicity 0.032 Bioconcentration Factors 1.309
IGC50 4.253 LC50FM LC50DM 6.775
NR-AR 0.558 NR-AR-LBD 0.218 NR-AhR 0.629
NR-Aromatase 0.795 NR-ER 0.255 NR-ER-LBD 0.017
NR-PPAR-gamma 0.895 SR-ARE 0.474 SR-ATAD5 0.076
SR-HSE 0.031 SR-MMP 0.562
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD04899 Chronic sinusitis 1.0048635562e-04
TCMD11354 Hypopigmentation disorder 1.0176865797e-02
TCMD01483 Anaplastic Ependymoma 1.0663894085e-02
TCMD12286 Intestinal Volvulus 1.0663894085e-02
TCMD01350 Amino Acid Metabolic Disorder 1.1145686372e-02
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