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Basic Information
Structure
ID
TCMI03903
Ingredient name
Bisdemethoxycurcumin
Formula
C19H16O4
PubChem CID
5315472
InChIKey
PREBVFJICNPEKM-YDWXAUTNSA-N
IUPAC name
(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
Canonical SMILES
C1=CC(=CC=C1C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O
Isomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
308.3
Volume
328.864
Density
0.937
nHA
4
nHD
2
nRot
6
nRing
2
MaxRing
6
nHet
4
Eye Irritation
0.983
fChar
0
nRig
16
Flexibility
0.375
Stereo Centers
0
TPSA
74.6
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)
308.3
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)
6
Yes
Quantitative estimation of drug-likeness
:
0.634
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.267
H-HT
0.016
DILI
0.841
AMES
0.342
Rat Oral Acute Toxicity
0.293
FDAMDD
0.033
Skin Sensitization
0.958
Carcinogencity
0.773
Eye Corrosion
0.658
Eye Irritation
0.983
Respiratory Toxicity
0.128
Bioconcentration Factors
0.736
IGC50
5.141
LC50FM
LC50DM
5.103
NR-AR
0.108
NR-AR-LBD
0.968
NR-AhR
0.423
NR-Aromatase
0.676
NR-ER
0.97
NR-ER-LBD
0.933
NR-PPAR-gamma
0.983
SR-ARE
0.963
SR-ATAD5
0.978
SR-HSE
0.812
SR-MMP
0.865
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD22984
Thalassemia
1.0150146371e-03
TCMD09649
Glucosephosphate Dehydrogenase Deficiency
1.0200155135e-02
TCMD13474
Liver carcinoma
1.0434581289e-02
TCMD02762
beta Thalassemia
1.0532580236e-05
TCMD09486
Giant Cell Arteritis
1.0576922946e-02
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