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Basic Information
Basic Information
Structure Compound Image
ID TCMI32459
Ingredient name Quillaic acid
Formula C30H46O5
PubChem CID 101810
InChIKey MQUFAARYGOUYEV-UAWZMHPWSA-N
IUPAC name (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)O)C)C(=O)O)C
Isomeric SMILES C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 486.33 Volume 520.695 Density 0.934
nHA 5 nHD 3 nRot 2
nRing 5 MaxRing 22 nHet 5
Eye Irritation 0.15 fChar 0 nRig 28
Flexibility 0.071 Stereo Centers 10 TPSA 94.83
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) 486.33 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.36
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.092 H-HT 0.16 DILI 0.029
AMES 0.011 Rat Oral Acute Toxicity 0.963 FDAMDD 0.971
Skin Sensitization 0.944 Carcinogencity 0.346 Eye Corrosion 0.188
Eye Irritation 0.15 Respiratory Toxicity 0.981 Bioconcentration Factors 0.547
IGC50 4.684 LC50FM LC50DM 6.229
NR-AR 0.979 NR-AR-LBD 0.966 NR-AhR 0.044
NR-Aromatase 0.843 NR-ER 0.841 NR-ER-LBD 0.008
NR-PPAR-gamma 0.873 SR-ARE 0.844 SR-ATAD5 0.928
SR-HSE 0.246 SR-MMP 0.966
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD08055 Epithelioma 1.0035051194e-03
TCMD13393 Lipoatrophic Diabetes Mellitus 1.0035051194e-03
TCMD14214 Malignant Neoplasms 1.0060062256e-05
TCMD15826 Mycoplasma Infections 1.0117503525e-02
TCMD00736 Adenovirus Infections 1.0120267207e-03
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