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Basic Information
Structure
ID
TCMI35082
Ingredient name
Coumaroyl quinic acid (isomer of 758, 759)
Formula
C16H18O8
PubChem CID
6124211
InChIKey
XWRHBGVVCOSNKO-ZZXKWVIFSA-N
IUPAC name
1,3,5-trihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Canonical SMILES
C1C(C(C(CC1(C(=O)O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O
Isomeric SMILES
C1C(C(C(CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
338.312
Volume
322.682
Density
1.048
nHA
8
nHD
5
nRot
5
nRing
2
MaxRing
6
nHet
8
Eye Irritation
0.12
fChar
0
nRig
15
Flexibility
0.333
Stereo Centers
2
TPSA
144.52
logS
-2.0
logP
logD
0.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
338.312
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
8
Yes
Number of Hydrogen Bond Donors (NumHDonors)
5
Yes
Wildman-Crippen LogP value (MolLogP)
0.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.37
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.013
H-HT
0.115
DILI
0.118
AMES
0.011
Rat Oral Acute Toxicity
0.268
FDAMDD
0.022
Skin Sensitization
0.079
Carcinogencity
0.032
Eye Corrosion
0.003
Eye Irritation
0.12
Respiratory Toxicity
0.02
Bioconcentration Factors
0.206
IGC50
2.617
LC50FM
LC50DM
4.505
NR-AR
0.086
NR-AR-LBD
0.354
NR-AhR
0.032
NR-Aromatase
0.043
NR-ER
0.155
NR-ER-LBD
0.019
NR-PPAR-gamma
0.689
SR-ARE
0.265
SR-ATAD5
0.251
SR-HSE
0.048
SR-MMP
0.139
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD18486
Peripheral precocious puberty
1.0675954407e-06
TCMD19292
Precocious Puberty, Male-Limited
1.1190919019e-05
TCMD17240
Oestrogen receptor positive breast cancer
1.1555138558e-02
TCMD21787
solid tumour/cancer
1.1555138558e-02
TCMD22947
Testicular hypogonadism
1.2979431792e-04
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