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Basic Information
Structure
ID
TCMI35665
Ingredient name
Veratramine
Formula
C27H39NO2
PubChem CID
6070
InChIKey
MALFODICFSIXPO-KFKQDBFTSA-N
IUPAC name
(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol
Canonical SMILES
CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)O
Isomeric SMILES
C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
409.6
Volume
450.797
Density
0.908
nHA
3
nHD
3
nRot
2
nRing
5
MaxRing
17
nHet
3
Eye Irritation
0.013
fChar
0
nRig
26
Flexibility
0.077
Stereo Centers
8
TPSA
52.49
logS
-5.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
409.6
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.626
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.866
H-HT
0.318
DILI
0.05
AMES
0.129
Rat Oral Acute Toxicity
0.703
FDAMDD
0.933
Skin Sensitization
0.422
Carcinogencity
0.577
Eye Corrosion
0.003
Eye Irritation
0.013
Respiratory Toxicity
0.957
Bioconcentration Factors
1.992
IGC50
4.299
LC50FM
LC50DM
5.59
NR-AR
0.018
NR-AR-LBD
0.007
NR-AhR
0.079
NR-Aromatase
0.011
NR-ER
0.481
NR-ER-LBD
0.041
NR-PPAR-gamma
0.005
SR-ARE
0.064
SR-ATAD5
0.006
SR-HSE
0.056
SR-MMP
0.715
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD04832
Chronic myeloproliferative disorder
1.0644330214e-02
TCMD15882
Myeloproliferative disease
1.0701772042e-02
TCMD05177
colitis
1.1788538037e-02
TCMD09295
Gastritis, atrophic
1.2183243736e-02
TCMD14662
Meningioma, benign, no ICD-O subtype
1.2925073528e-02
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