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Basic Information
Structure
ID
TCMI07486
Ingredient name
2-[(9E,12E)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid
Formula
C24H36O3
PubChem CID
101688430
InChIKey
YUWIWHLZEVCYFN-HHWLVVFRSA-N
IUPAC name
2-[(9E,12E)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid
Canonical SMILES
CCCCC=CCC=CCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Isomeric SMILES
CCCC/C=C/C/C=C/CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
372.5
Volume
425.656
Density
0.875
nHA
3
nHD
2
nRot
15
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.964
fChar
0
nRig
9
Flexibility
1.667
Stereo Centers
0
TPSA
57.53
logS
-3.0
logP
logD
5.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
372.5
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
7.0
No
Number of Rotatable Bonds (NumRotatableBonds)
15
Yes
Quantitative estimation of drug-likeness
:
0.256
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.306
H-HT
0.708
DILI
0.18
AMES
0.003
Rat Oral Acute Toxicity
0.014
FDAMDD
0.429
Skin Sensitization
0.935
Carcinogencity
0.034
Eye Corrosion
0.023
Eye Irritation
0.964
Respiratory Toxicity
0.912
Bioconcentration Factors
0.717
IGC50
5.353
LC50FM
LC50DM
5.271
NR-AR
0.02
NR-AR-LBD
0.003
NR-AhR
0.86
NR-Aromatase
0.285
NR-ER
0.312
NR-ER-LBD
0.009
NR-PPAR-gamma
0.981
SR-ARE
0.725
SR-ATAD5
0.007
SR-HSE
0.857
SR-MMP
0.917
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD05271
Colorectal Neoplasms
1.0409233819e-02
TCMD00891
Adult Lymphoma
1.0417163602e-03
TCMD08197
estrogen receptor-negative breast cancer
1.0468375402e-05
TCMD21163
Secondary malignant neoplasm of bone
1.0520197554e-04
TCMD09486
Giant Cell Arteritis
1.0587029142e-02
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