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Basic Information
Basic Information
Structure Compound Image
ID TCMI28973
Ingredient name Militarine
Formula C34H46O17
PubChem CID 171638
InChIKey GQNUDXCKVPLQBI-KIQVUASESA-N
IUPAC name bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate
Canonical SMILES CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
Isomeric SMILES CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 726.7 Volume 690.736 Density 1.051
nHA 17 nHD 9 nRot 17
nRing 4 MaxRing 6 nHet 17
Eye Irritation 0.01 fChar 0 nRig 26
Flexibility 0.654 Stereo Centers 11 TPSA 271.59
logS -3.0 logP logD 1.0
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) 726.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 17 Yes
Number of Hydrogen Bond Donors (NumHDonors) 9 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 17 Yes
Quantitative estimation of drug-likeness  :  0.09
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.755 H-HT 0.092 DILI 0.865
AMES 0.112 Rat Oral Acute Toxicity 0.003 FDAMDD 0.001
Skin Sensitization 0.064 Carcinogencity 0.617 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.001 Bioconcentration Factors 0.466
IGC50 3.472 LC50FM LC50DM 6.219
NR-AR 0.573 NR-AR-LBD 0.525 NR-AhR 0.14
NR-Aromatase 0.785 NR-ER 0.46 NR-ER-LBD 0.272
NR-PPAR-gamma 0.007 SR-ARE 0.17 SR-ATAD5 0.108
SR-HSE 0.003 SR-MMP 0.2
Basic Information
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