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Basic Information
Basic Information
Structure Compound Image
ID TCMI14058
Ingredient name 7-(8-Formyl-1,7-dihydroxy-5-isopropyl-6-methoxy-3-methyl-2-naphthyl)-2,8-dihydroxy-4-isopropyl-3-methoxy-6-methyl-naphthalene-1-carbaldehyde
Formula C32H34O8
PubChem CID 375713
InChIKey OUHOXIPLBJIWEG-UHFFFAOYSA-N
IUPAC name 7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,8-dihydroxy-3-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
Canonical SMILES CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4OC)O)OC)C(C)C)O)O)C(=C(C(=C2C(C)C)OC)O)OC
Isomeric SMILES CC1=CC2=C(C(=C(C(=C2C(C)C)OC)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)OC)C(C)C)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 546.6 Volume 571.759 Density 0.962
nHA 8 nHD 4 nRot 7
nRing 4 MaxRing 10 nHet 8
Eye Irritation 0.875 fChar 0 nRig 22
Flexibility 0.318 Stereo Centers 0 TPSA 117.84
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) 546.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.188
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.05 H-HT 0.024 DILI 0.665
AMES 0.069 Rat Oral Acute Toxicity 0.209 FDAMDD 0.718
Skin Sensitization 0.801 Carcinogencity 0.016 Eye Corrosion 0.003
Eye Irritation 0.875 Respiratory Toxicity 0.243 Bioconcentration Factors 0.972
IGC50 4.714 LC50FM LC50DM 6.985
NR-AR 0.541 NR-AR-LBD 0.368 NR-AhR 0.978
NR-Aromatase 0.936 NR-ER 0.36 NR-ER-LBD 0.619
NR-PPAR-gamma 0.068 SR-ARE 0.805 SR-ATAD5 0.781
SR-HSE 0.79 SR-MMP 0.978
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD06029 Crigler-Najjar Syndrome, Type Ii 1.0018305677e-26
TCMD10884 Hyperbilirubinemia, Transient Familial Neonatal 1.0018305677e-26
TCMD06027 Crigler Najjar syndrome, type 2 1.0025133753e-27
TCMD13638 Lucey-Driscoll syndrome (disorder) 1.0025133753e-27
TCMD04530 Cholelithiasis 1.0675999523e-04
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