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Basic Information
Structure
ID
TCMI35793
Ingredient name
Vitamin D4
Formula
C28H46O
PubChem CID
5460703
InChIKey
DIPPFEXMRDPFBK-JPWDPSJFSA-N
IUPAC name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Isomeric SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
398.7
Volume
468.056
Density
0.851
nHA
1
nHD
1
nRot
6
nRing
3
MaxRing
9
nHet
1
Eye Irritation
0.028
fChar
0
nRig
19
Flexibility
0.316
Stereo Centers
6
TPSA
20.23
logS
-7.0
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)
398.7
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
7.0
No
Number of Rotatable Bonds (NumRotatableBonds)
6
Yes
Quantitative estimation of drug-likeness
:
0.482
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.665
H-HT
0.969
DILI
0.169
AMES
0.015
Rat Oral Acute Toxicity
0.893
FDAMDD
0.966
Skin Sensitization
0.903
Carcinogencity
0.033
Eye Corrosion
0.004
Eye Irritation
0.028
Respiratory Toxicity
0.965
Bioconcentration Factors
3.139
IGC50
4.952
LC50FM
LC50DM
5.899
NR-AR
0.008
NR-AR-LBD
0.005
NR-AhR
0.038
NR-Aromatase
0.084
NR-ER
0.082
NR-ER-LBD
0.03
NR-PPAR-gamma
0.037
SR-ARE
0.947
SR-ATAD5
0.003
SR-HSE
0.879
SR-MMP
0.741
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD07325
Early Rheumatoid Arthritis
1.0003213639e-10
TCMD22705
Sweet Syndrome
1.0029105422e-05
TCMD00649
Adenocarcinoma of lung (disorder)
1.0042225510e-05
TCMD05191
Collecting Duct Carcinoma of the Kidney
1.0110298728e-02
TCMD15714
Muscular Dystrophy, Duchenne
1.0198881198e-05
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