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Basic Information
Basic Information
Structure Compound Image
ID TCMI01715
Ingredient name Rehmaionoside B
Formula C19H34O8
PubChem CID 10430488
InChIKey ICINSKFENWFTQI-BHYGOWNVSA-N
IUPAC name (2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES CC(C=CC1(C(CCCC1(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C)O)O
Isomeric SMILES C[C@H](/C=C/[C@@]1([C@](CCCC1(C)C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 390.5 Volume 387.753 Density 1.006
nHA 8 nHD 6 nRot 5
nRing 2 MaxRing 6 nHet 8
Eye Irritation 0.03 fChar 0 nRig 13
Flexibility 0.385 Stereo Centers 8 TPSA 139.84
logS -2.0 logP logD 0.0
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) 390.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.343
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.034 H-HT 0.149 DILI 0.02
AMES 0.139 Rat Oral Acute Toxicity 0.21 FDAMDD 0.231
Skin Sensitization 0.247 Carcinogencity 0.02 Eye Corrosion 0.003
Eye Irritation 0.03 Respiratory Toxicity 0.123 Bioconcentration Factors 0.736
IGC50 2.853 LC50FM LC50DM 4.486
NR-AR 0.133 NR-AR-LBD 0.654 NR-AhR 0.004
NR-Aromatase 0.781 NR-ER 0.453 NR-ER-LBD 0.032
NR-PPAR-gamma 0.008 SR-ARE 0.077 SR-ATAD5 0.011
SR-HSE 0.006 SR-MMP 0.031
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD02270 Autistic Disorder 2.6082831711e-02
TCMD14137 Malignant neoplasm of colon and/or rectum 2.7519227875e-02
TCMD06349 Degenerative polyarthritis 7.4495534907e-03
TCMD09589 Global developmental delay 8.2719658527e-03
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