Home
Syndromes
Formulas
Chinese patent drugs
Chinese Medicinal Materials
Ingredients
Targets
Diseases
Q&A
Tools
Data annotation
Data Mining
Enrichment analysis
Network localization and separation
Knowledge graph
Help
Basic Information
Structure
ID
TCMI02574
Ingredient name
Cnidimonal
Formula
C23H16O7
PubChem CID
10597338
InChIKey
SXMLKPWAEMEUQE-PTNGSMBKSA-N
IUPAC name
(E)-2,3-bis(7-methoxy-2-oxochromen-8-yl)prop-2-enal
Canonical SMILES
COC1=C(C2=C(C=C1)C=CC(=O)O2)C=C(C=O)C3=C(C=CC4=C3OC(=O)C=C4)OC
Isomeric SMILES
COC1=C(C2=C(C=C1)C=CC(=O)O2)/C=C(/C=O)\C3=C(C=CC4=C3OC(=O)C=C4)OC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
404.4
Volume
402.032
Density
1.005
nHA
7
nHD
0
nRot
5
nRing
4
MaxRing
10
nHet
7
Eye Irritation
0.06
fChar
0
nRig
26
Flexibility
0.192
Stereo Centers
0
TPSA
95.95
logS
-6.0
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)
404.4
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
7
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.217
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.003
H-HT
0.968
DILI
0.988
AMES
0.467
Rat Oral Acute Toxicity
0.208
FDAMDD
0.763
Skin Sensitization
0.2
Carcinogencity
0.957
Eye Corrosion
0.003
Eye Irritation
0.06
Respiratory Toxicity
0.6
Bioconcentration Factors
1.164
IGC50
4.432
LC50FM
LC50DM
5.974
NR-AR
0.142
NR-AR-LBD
0.621
NR-AhR
0.868
NR-Aromatase
0.853
NR-ER
0.145
NR-ER-LBD
0.617
NR-PPAR-gamma
0.95
SR-ARE
0.785
SR-ATAD5
0.885
SR-HSE
0.309
SR-MMP
0.569
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD11110
Hypertension, Renal
1.0015479958e-02
TCMD09803
Grade I Astrocytoma
1.0016770338e-07
TCMD15840
Myelinolysis, Central Pontine
1.0020501494e-02
TCMD20571
Retinitis Pigmentosa
1.0100771265e-03
TCMD03582
Carcinoma of larynx
1.0101654369e-05
«
1
2
3
…
403
»
BACK
