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Basic Information
Basic Information
Structure Compound Image
ID TCMI01488
Ingredient name methyl 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoate
Formula C36H46O6
PubChem CID 11017263
InChIKey SRLGPZSINVALNG-JVPWYYLPSA-N
IUPAC name methyl 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoate
Canonical SMILES CC1C(OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C(=C)C)C(CC(=O)OC)C3=CC=CC=C3)O)C
Isomeric SMILES C[C@@H]1[C@H](OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C(=C)C)C(CC(=O)OC)C3=CC=CC=C3)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 574.7 Volume 629.283 Density 0.913
nHA 6 nHD 1 nRot 12
nRing 3 MaxRing 10 nHet 6
Eye Irritation 0.01 fChar 0 nRig 23
Flexibility 0.522 Stereo Centers 5 TPSA 89.9
logS -6.0 logP logD 6.0
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) 574.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 8.0 No
Number of Rotatable Bonds (NumRotatableBonds) 12 Yes
Quantitative estimation of drug-likeness  :  0.214
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.033 H-HT 0.962 DILI 0.974
AMES 0.005 Rat Oral Acute Toxicity 0.637 FDAMDD 0.029
Skin Sensitization 0.064 Carcinogencity 0.159 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.939 Bioconcentration Factors 0.384
IGC50 3.253 LC50FM LC50DM 6.03
NR-AR 0.027 NR-AR-LBD 0.063 NR-AhR 0.02
NR-Aromatase 0.744 NR-ER 0.125 NR-ER-LBD 0.715
NR-PPAR-gamma 0.443 SR-ARE 0.706 SR-ATAD5 0.024
SR-HSE 0.731 SR-MMP 0.87
Basic Information
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