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Basic Information
Basic Information
Structure Compound Image
ID TCMI05925
Ingredient name rac-Cubebin
Formula C20H20O6
PubChem CID 14137603
InChIKey DIYWRNLYKJKHAM-VKWYCSODSA-N
IUPAC name (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
Canonical SMILES C1C(C(C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
Isomeric SMILES C1[C@@H]([C@H](C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 356.4 Volume 348.616 Density 1.022
nHA 6 nHD 1 nRot 4
nRing 5 MaxRing 9 nHet 6
Eye Irritation 0.056 fChar 0 nRig 25
Flexibility 0.16 Stereo Centers 3 TPSA 66.38
logS -5.0 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) 356.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.908
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.342 H-HT 0.265 DILI 0.851
AMES 0.066 Rat Oral Acute Toxicity 0.014 FDAMDD 0.535
Skin Sensitization 0.78 Carcinogencity 0.891 Eye Corrosion 0.003
Eye Irritation 0.056 Respiratory Toxicity 0.484 Bioconcentration Factors 2.797
IGC50 4.532 LC50FM LC50DM 6.037
NR-AR 0.115 NR-AR-LBD 0.175 NR-AhR 0.92
NR-Aromatase 0.127 NR-ER 0.301 NR-ER-LBD 0.011
NR-PPAR-gamma 0.001 SR-ARE 0.149 SR-ATAD5 0.469
SR-HSE 0.196 SR-MMP 0.368
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD11170 Hyperuricemia 1.0001510494e-03
TCMD13217 Leukemia, Myelomonocytic, Chronic 1.0008549731e-02
TCMD01386 Amyloidosis 1.0058951326e-02
TCMD23202 Tibial Fractures 1.0058951326e-02
TCMD06265 Decompensated cardiac failure 1.0067592158e-06
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