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Basic Information
Basic Information
Structure Compound Image
ID TCMI11608
Ingredient name 4-Hydroxyrottlerin
Formula C30H28O9
PubChem CID 5318333
InChIKey VBFAFCWNQAXIRN-JXMROGBWSA-N
IUPAC name (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Canonical SMILES CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C=CC4=CC=C(C=C4)O)O)O
Isomeric SMILES CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=C(C=C4)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 532.5 Volume 538.048 Density 0.989
nHA 9 nHD 6 nRot 6
nRing 4 MaxRing 10 nHet 9
Eye Irritation 0.89 fChar 0 nRig 26
Flexibility 0.231 Stereo Centers 0 TPSA 164.75
logS -3.0 logP logD 2.0
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) 532.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.187
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.026 H-HT 0.789 DILI 0.94
AMES 0.032 Rat Oral Acute Toxicity 0.12 FDAMDD 0.629
Skin Sensitization 0.954 Carcinogencity 0.547 Eye Corrosion 0.003
Eye Irritation 0.89 Respiratory Toxicity 0.056 Bioconcentration Factors 0.885
IGC50 4.685 LC50FM LC50DM 6.359
NR-AR 0.003 NR-AR-LBD 0.194 NR-AhR 0.908
NR-Aromatase 0.938 NR-ER 0.948 NR-ER-LBD 0.846
NR-PPAR-gamma 0.751 SR-ARE 0.933 SR-ATAD5 0.926
SR-HSE 0.944 SR-MMP 0.996
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD07477 Embolism and Thrombosis 1.0001144337e-02
TCMD03917 Cavernous Sinus Thrombosis 1.0045336158e-02
TCMD14900 Methemoglobinemia 1.0062191990e-02
TCMD12807 Klebsiella Infections 1.0064851398e-03
TCMD04524 Cholangiocarcinoma 1.0076416775e-02
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