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Basic Information
Basic Information
Structure Compound Image
ID TCMI19339
Ingredient name Chaparrinone
Formula C20H26O7
PubChem CID 73154
InChIKey VLYMLZRDCSQUQF-RZUZYEBMSA-N
IUPAC name (1S,4R,5R,6R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
Canonical SMILES CC1C2CC(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O
Isomeric SMILES C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 378.4 Volume 365.316 Density 1.035
nHA 7 nHD 3 nRot 0
nRing 5 MaxRing 0 nHet 7
Eye Irritation 0.016 fChar 0 nRig 25
Flexibility 0 Stereo Centers 10 TPSA 113.29
logS -4.0 logP logD 1.0
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) 378.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.515
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.031 H-HT 0.489 DILI 0.147
AMES 0.04 Rat Oral Acute Toxicity 0.818 FDAMDD 0.952
Skin Sensitization 0.376 Carcinogencity 0.043 Eye Corrosion 0.004
Eye Irritation 0.016 Respiratory Toxicity 0.974 Bioconcentration Factors 0.808
IGC50 4.464 LC50FM LC50DM 7.976
NR-AR 0.886 NR-AR-LBD 0.806 NR-AhR 0.01
NR-Aromatase 0.448 NR-ER 0.331 NR-ER-LBD 0.009
NR-PPAR-gamma 0.005 SR-ARE 0.119 SR-ATAD5 0.048
SR-HSE 0.057 SR-MMP 0.192
Basic Information
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