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Basic Information
Basic Information
Structure Compound Image
ID TCMI16672
Ingredient name alpha-Antiarin
Formula C29H42O11
PubChem CID 441842
InChIKey MFIXZHBJWSBQJA-OZQKXHGLSA-N
IUPAC name (3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Canonical SMILES CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O
Isomeric SMILES C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 566.27 Volume 547.584 Density 1.034
nHA 11 nHD 6 nRot 4
nRing 6 MaxRing 17 nHet 11
Eye Irritation 0.013 fChar 0 nRig 33
Flexibility 0.121 Stereo Centers 14 TPSA 183.21
logS -3.0 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) 566.27 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.149
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.164 H-HT 0.211 DILI 0.039
AMES 0.785 Rat Oral Acute Toxicity 0.84 FDAMDD 0.967
Skin Sensitization 0.922 Carcinogencity 0.518 Eye Corrosion 0.003
Eye Irritation 0.013 Respiratory Toxicity 0.987 Bioconcentration Factors 0.515
IGC50 2.553 LC50FM LC50DM 4.676
NR-AR 0.97 NR-AR-LBD 0.998 NR-AhR 0.007
NR-Aromatase 0.983 NR-ER 0.933 NR-ER-LBD 0.019
NR-PPAR-gamma 0.652 SR-ARE 0.931 SR-ATAD5 0.858
SR-HSE 0.028 SR-MMP 0.959
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD19299 Precursor Cell Lymphoblastic Leukemia Lymphoma 1.0040391642e-02
TCMD09341 Gastrointestinal Stromal Tumors 1.0286490001e-03
TCMD01655 ANOPHTHALMIA AND PULMONARY HYPOPLASIA 1.0500898458e-03
TCMD10954 Hyperinsulinism 1.0877787116e-02
TCMD14227 Malignant Peripheral Nerve Sheath Tumor 1.0883934687e-03
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