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Basic Information
Basic Information
Structure Compound Image
ID TCMI00464
Ingredient name Istanbulin A
Formula C15H20O4
PubChem CID 3082428
InChIKey HYBIDSYXKTYHCM-BXLXJPJESA-N
IUPAC name (4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-2,8-dione
Canonical SMILES CC1CCC(=O)C2C1(CC3=C(C(=O)OC3(C2)O)C)C
Isomeric SMILES C[C@@H]1CCC(=O)[C@H]2[C@]1(CC3=C(C(=O)O[C@]3(C2)O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 264.32 Volume 269.578 Density 0.98
nHA 4 nHD 1 nRot 0
nRing 3 MaxRing 13 nHet 4
Eye Irritation 0.13 fChar 0 nRig 17
Flexibility 0 Stereo Centers 4 TPSA 63.6
logS -3.0 logP logD 3.0
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) 264.32 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.679
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.017 H-HT 0.096 DILI 0.178
AMES 0.279 Rat Oral Acute Toxicity 0.099 FDAMDD 0.89
Skin Sensitization 0.11 Carcinogencity 0.108 Eye Corrosion 0.075
Eye Irritation 0.13 Respiratory Toxicity 0.243 Bioconcentration Factors 0.403
IGC50 2.237 LC50FM LC50DM 3.776
NR-AR 0.858 NR-AR-LBD 0.502 NR-AhR 0.28
NR-Aromatase 0.854 NR-ER 0.56 NR-ER-LBD 0.043
NR-PPAR-gamma 0.008 SR-ARE 0.141 SR-ATAD5 0.171
SR-HSE 0.432 SR-MMP 0.484
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13302 Lewy Body Disease 1.0047129599e-04
TCMD11107 Hypertension, Portal 1.0050226365e-10
TCMD04545 Cholestasis, progressive familial intrahepatic 3 1.0070887242e-05
TCMD12329 Intracranial Thrombosis 1.0077538644e-09
TCMD12548 Jejunal Diseases 1.0082479705e-06
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