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Basic Information
Structure
ID
TCMI06821
Ingredient name
5,7-Dihydroxy-2,6,8-trimethyl-2,3-dihydrochromen-4-one
Formula
C12H14O4
PubChem CID
5316707
InChIKey
MDVVLGWXQJTHLW-UHFFFAOYSA-N
IUPAC name
5,7-dihydroxy-2,6,8-trimethyl-2,3-dihydrochromen-4-one
Canonical SMILES
CC1CC(=O)C2=C(C(=C(C(=C2O1)C)O)C)O
Isomeric SMILES
CC1CC(=O)C2=C(C(=C(C(=C2O1)C)O)C)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
222.24
Volume
223.61
Density
0.993
nHA
4
nHD
2
nRot
0
nRing
2
MaxRing
10
nHet
4
Eye Irritation
0.846
fChar
0
nRig
12
Flexibility
0
Stereo Centers
1
TPSA
66.76
logS
-3.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
222.24
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.705
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.012
H-HT
0.336
DILI
0.754
AMES
0.02
Rat Oral Acute Toxicity
0.57
FDAMDD
0.393
Skin Sensitization
0.886
Carcinogencity
0.791
Eye Corrosion
0.004
Eye Irritation
0.846
Respiratory Toxicity
0.476
Bioconcentration Factors
0.797
IGC50
4.018
LC50FM
LC50DM
5.949
NR-AR
0.015
NR-AR-LBD
0.145
NR-AhR
0.861
NR-Aromatase
0.422
NR-ER
0.51
NR-ER-LBD
0.199
NR-PPAR-gamma
0.9
SR-ARE
0.63
SR-ATAD5
0.091
SR-HSE
0.546
SR-MMP
0.807
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD03598
Carcinoma, Basal Cell
1.0009770181e-04
TCMD14186
Malignant neoplasm of prostate
1.0012034316e-04
TCMD13807
Lymphoma, AIDS-Related
1.0042456545e-03
TCMD21982
Spinal Cord Diseases
1.0042524184e-02
TCMD07823
Epilepsy, Complex Partial
1.0085814571e-03
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