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Basic Information
Structure
ID
TCMI01669
Ingredient name
Thevetiaflavone
Formula
C16H12O5
PubChem CID
5315202
InChIKey
YQABHAHJGSNVQR-UHFFFAOYSA-N
IUPAC name
7-hydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one
Canonical SMILES
COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=C(C=C3)O)O
Isomeric SMILES
COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=C(C=C3)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
284.267
Volume
282.482
Density
1.006
nHA
5
nHD
2
nRot
2
nRing
3
MaxRing
10
nHet
5
Eye Irritation
0.938
fChar
0
nRig
18
Flexibility
0.111
Stereo Centers
0
TPSA
79.9
logS
-4.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
284.267
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.756
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.059
H-HT
0.071
DILI
0.803
AMES
0.424
Rat Oral Acute Toxicity
0.048
FDAMDD
0.628
Skin Sensitization
0.794
Carcinogencity
0.276
Eye Corrosion
0.008
Eye Irritation
0.938
Respiratory Toxicity
0.333
Bioconcentration Factors
1.208
IGC50
4.694
LC50FM
LC50DM
5.558
NR-AR
0.015
NR-AR-LBD
0.151
NR-AhR
0.973
NR-Aromatase
0.896
NR-ER
0.965
NR-ER-LBD
0.979
NR-PPAR-gamma
0.844
SR-ARE
0.937
SR-ATAD5
0.885
SR-HSE
0.706
SR-MMP
0.96
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD13657
Lung Adenoid Cystic Carcinoma
1.0049665115e-05
TCMD21051
Scleroderma
1.2056244410e-02
TCMD04321
Chemically-Induced Liver Toxicity
1.2968413068e-02
TCMD10319
Hepatitis, Toxic
1.2968413068e-02
TCMD07125
Drug-Induced Acute Liver Injury
1.3045772118e-02
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