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Basic Information
Basic Information
Structure Compound Image
ID TCMI19967
Ingredient name Cimiracemoside C
Formula C35H56O9
PubChem CID 15541911
InChIKey BTPYUWOBZFGKAI-BKJHYQRZSA-N
IUPAC name (2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
Canonical SMILES CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)O
Isomeric SMILES C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)O2)C(C)(C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 620.39 Volume 624.576 Density 0.993
nHA 9 nHD 5 nRot 3
nRing 8 MaxRing 23 nHet 9
Eye Irritation 0.017 fChar 0 nRig 36
Flexibility 0.083 Stereo Centers 17 TPSA 138.07
logS -4.0 logP logD 4.0
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) 620.39 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.301
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.289 H-HT 0.629 DILI 0.022
AMES 0.013 Rat Oral Acute Toxicity 0.468 FDAMDD 0.916
Skin Sensitization 0.715 Carcinogencity 0.023 Eye Corrosion 0.003
Eye Irritation 0.017 Respiratory Toxicity 0.985 Bioconcentration Factors 1.57
IGC50 4.867 LC50FM LC50DM 6.65
NR-AR 0.199 NR-AR-LBD 0.953 NR-AhR 0.015
NR-Aromatase 0.815 NR-ER 0.448 NR-ER-LBD 0.036
NR-PPAR-gamma 0.821 SR-ARE 0.048 SR-ATAD5 0.328
SR-HSE 0.023 SR-MMP 0.903
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD01021 Age related macular degeneration 9.9458677295e-03
TCMD04410 Childhood Embryonal Rhabdomyosarcoma 9.9689492027e-04
TCMD07630 Endometrioid adenoma 9.9879499380e-03
TCMD02943 Blast Phase 9.9982231914e-04
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