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Basic Information
Basic Information
Structure Compound Image
ID TCMI18306
Ingredient name Blepharocalyxin E
Formula C54H54O11
PubChem CID 9988230
InChIKey HIWNJCMWCICIHA-SOPVFMOZSA-N
IUPAC name (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Canonical SMILES COC1=C(C(=C(C(=C1)O)C2CC(OC(C2C(C=CCC(CCC3=CC=C(C=C3)O)O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)O)C(=O)C=CC7=CC=C(C=C7)O
Isomeric SMILES COC1=C(C(=C(C(=C1)O)[C@@H]2C[C@@H](O[C@@H]([C@H]2[C@H](/C=C/C[C@H](CCC3=CC=C(C=C3)O)O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)O)C(=O)/C=C/C7=CC=C(C=C7)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 879 Volume 923.971 Density 0.951
nHA 11 nHD 8 nRot 17
nRing 7 MaxRing 6 nHet 11
Eye Irritation 0.59 fChar 0 nRig 45
Flexibility 0.378 Stereo Centers 6 TPSA 197.37
logS -3.0 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) 879 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 8 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 17 Yes
Quantitative estimation of drug-likeness  :  0.025
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.097 H-HT 0.395 DILI 0.04
AMES 0.14 Rat Oral Acute Toxicity 0.857 FDAMDD 0.991
Skin Sensitization 0.967 Carcinogencity 0.458 Eye Corrosion 0.003
Eye Irritation 0.59 Respiratory Toxicity 0.122 Bioconcentration Factors 1.365
IGC50 6.775 LC50FM LC50DM 7.826
NR-AR 0.104 NR-AR-LBD 0.976 NR-AhR 0.922
NR-Aromatase 0.968 NR-ER 0.998 NR-ER-LBD 1
NR-PPAR-gamma 0.983 SR-ARE 0.984 SR-ATAD5 0.829
SR-HSE 0.965 SR-MMP 0.999
Basic Information
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