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Basic Information
Basic Information
Structure Compound Image
ID TCMI36129
Ingredient name Zedoalactone B
Formula C15H20O5
PubChem CID 15226640
InChIKey HPNXJLIPUVXDNH-FAAHXZRKSA-N
IUPAC name (5R,5aR,8S,8aR)-5,5a,8-trihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one
Canonical SMILES CC1=C2CC3C(CCC3(C(C=C2OC1=O)(C)O)O)(C)O
Isomeric SMILES CC1=C2C[C@@H]3[C@@](CC[C@@]3([C@](C=C2OC1=O)(C)O)O)(C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 280.32 Volume 278.369 Density 1.006
nHA 5 nHD 3 nRot 0
nRing 3 MaxRing 13 nHet 5
Eye Irritation 0.336 fChar 0 nRig 16
Flexibility 0 Stereo Centers 4 TPSA 86.99
logS -2.0 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) 280.32 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 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  :  0.571
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.022 H-HT 0.037 DILI 0.038
AMES 0.008 Rat Oral Acute Toxicity 0.805 FDAMDD 0.519
Skin Sensitization 0.865 Carcinogencity 0.054 Eye Corrosion 0.027
Eye Irritation 0.336 Respiratory Toxicity 0.729 Bioconcentration Factors 0.295
IGC50 1.647 LC50FM LC50DM 4.013
NR-AR 0.858 NR-AR-LBD 0.938 NR-AhR 0.236
NR-Aromatase 0.881 NR-ER 0.247 NR-ER-LBD 0.005
NR-PPAR-gamma 0.019 SR-ARE 0.183 SR-ATAD5 0.78
SR-HSE 0.117 SR-MMP 0.366
Basic Information
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