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Basic Information
Basic Information
Structure Compound Image
ID TCMI01565
Ingredient name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(6S,10S,14R,23R)-2,6,10,14,19,23,27,31-octamethyldotriacont-30-en-2-yl]oxyoxane-3,4,5-triol
Formula C46H90O6
PubChem CID 446841
InChIKey MQXYWDPDLKUSFB-HOOXQTDMSA-N
IUPAC name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(6S,10S,14R,23R)-2,6,10,14,19,23,27,31-octamethyldotriacont-30-en-2-yl]oxyoxane-3,4,5-triol
Canonical SMILES CC(CCCCC(C)CCCC(C)CCCC(C)CCC=C(C)C)CCCC(C)CCCC(C)CCCC(C)(C)OC1C(C(C(C(O1)CO)O)O)O
Isomeric SMILES C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 739.2 Volume 845.72 Density 0.873
nHA 6 nHD 4 nRot 31
nRing 1 MaxRing 6 nHet 6
Eye Irritation 0.044 fChar 0 nRig 7
Flexibility 4.429 Stereo Centers 11 TPSA 99.38
logS -6.0 logP logD 8.0
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) 739.2 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 13.0 No
Number of Rotatable Bonds (NumRotatableBonds) 31 Yes
Quantitative estimation of drug-likeness  :  0.042
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.595 H-HT 0.301 DILI 0.033
AMES 0.004 Rat Oral Acute Toxicity 0.0 FDAMDD 0.023
Skin Sensitization 0.979 Carcinogencity 0.015 Eye Corrosion 0.009
Eye Irritation 0.044 Respiratory Toxicity 0.131 Bioconcentration Factors 1.085
IGC50 6.109 LC50FM LC50DM 6.278
NR-AR 0.003 NR-AR-LBD 0.003 NR-AhR 0
NR-Aromatase 0.01 NR-ER 0.285 NR-ER-LBD 0.249
NR-PPAR-gamma 0.026 SR-ARE 0.132 SR-ATAD5 0
SR-HSE 0.501 SR-MMP 0.051
Basic Information
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Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD14276 Malignant Vaginal Neoplasm 1.0002694947e-02
TCMD13711 Lupus Erythematosus, Systemic 1.0005990655e-04
TCMD12647 Juvenile nephropathic cystinosis (disorder) 1.0045547896e-02
TCMD19879 Pulmonary Heart Disease 1.0053017914e-02
TCMD02693 Benign melanocytic nevus 1.0059898431e-02
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