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Basic Information
Structure
ID
TCMI36391
Ingredient name
delta-Carotene
Formula
C40H56
PubChem CID
5281230
InChIKey
WGIYGODPCLMGQH-GOXCNPTKSA-N
IUPAC name
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
Canonical SMILES
C1=CC(=C(C(=C1)O)O)O
Isomeric SMILES
CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
536.44
Volume
660.202
Density
0.813
nHA
0
nHD
0
nRot
13
nRing
1
MaxRing
6
nHet
0
Eye Irritation
0.578
fChar
0
nRig
17
Flexibility
0.765
Stereo Centers
1
TPSA
0
logS
-5.0
logP
logD
6.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
536.44
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
8.0
No
Number of Rotatable Bonds (NumRotatableBonds)
13
Yes
Quantitative estimation of drug-likeness
:
0.162
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.176
H-HT
0.989
DILI
0.03
AMES
0.057
Rat Oral Acute Toxicity
0.16
FDAMDD
0.962
Skin Sensitization
0.918
Carcinogencity
0.028
Eye Corrosion
0.004
Eye Irritation
0.578
Respiratory Toxicity
0.271
Bioconcentration Factors
2.567
IGC50
5.449
LC50FM
LC50DM
6.595
NR-AR
0
NR-AR-LBD
0.027
NR-AhR
0.003
NR-Aromatase
0.688
NR-ER
0.788
NR-ER-LBD
0.999
NR-PPAR-gamma
0.274
SR-ARE
0.997
SR-ATAD5
0.271
SR-HSE
0.929
SR-MMP
0.849
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09520
Gingival Recession
1.0021047043e-03
TCMD15065
Migraine Disorders
1.0111905790e-02
TCMD21776
Soft Tissue Neoplasms
1.0121724581e-03
TCMD08802
Fibrocystic Breast Disease
1.0204615574e-02
TCMD00186
Acid-Base Imbalance
1.0218802132e-05
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