TCMPGID52353
BASIC INFORMATION
Ingredient name:
pseudoprotopine
Source database:
TCMIO
Canonical SMILES:
CN1CCC2=CC3=C(C=C2C(=O)CC4=CC5=C(C=C4C1)OCO5)OCO3
Isomeric SMILES:
N1(Cc2c(CC(=O)c3c(CC1)cc1OCOc1c3)cc1OCOc1c2)C
InChI:
InChI=1S/C20H19NO5/c1-21-3-2-12-5-17-20(26-11-23-17)8-15(12)16(22)4-13-6-18-19(25-10-24-18)7-14(13)9-21/h5-8H,2-4,9-11H2,1H3
InChIKey:
ZAALQOFZFANFTF-UHFFFAOYSA-N
IUPAC name:
14-methyl-7,9,20,22-tetraoxa-14-azapentacyclo[15.7.0.04,12.06,10.019,23]tetracosa-1(24),4,6(10),11,17,19(23)-hexaen-2-one
Molecular formula:
Molecular weight:
353.4
Physicochemical property:
LogS = -4.882, LogD = 2.66, LogP = 3.297
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
ChEMBL ID:
NA
SymMap ID:
NA
NPASS ID:
NA
TCMID ID:
NA
TCMSP ID:
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.726
SAscore:
3.076
Fsp3:
0.35
MCE-18:
61.111
NPscore:
0.483
Lipinski Rule:
Accepted
Pfizer Rule:
Rejected
GSK Rule:
Accepted
Golden Triangle:
Accepted
PAINS:
0 alert(s)
ALARM NMR Rule:
1 alert(s)
BMS Rule:
0 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-5.06
MDCK Permeability:
2.94e-05
Pgp-inhibitor:
0.009
Pgp-substrate:
0.007
F20%:
0.005
F30%:
0.007
HIA:
0.002
Distribution
PPB:
92.62%
BBB Penetration:
0.953
VD:
2.241
Fu:
4.77%
Metabolism
CYP1A2 inhibitor:
0.931
CYP1A2 substrate:
0.28
CYP2C19 inhibitor:
0.907
CYP2C19 substrate:
0.824
CYP2C9 inhibitor:
0.041
CYP2C9 substrate:
0.691
CYP2D6 inhibitor:
0.987
CYP2D6 substrate:
0.919
CYP3A4 inhibitor:
0.953
CYP3A4 substrate:
0.723
Excretion
CL:
17.273
T1/2:
0.202
Toxicity
hERG Blockers:
0.427
H-HT:
0.222
DILI:
0.912
AMES Toxicity:
0.124
Rat Oral Acute Toxicity:
0.205
FDAMDD:
0.858
Skin Sensitization:
0.25
Carcinogencity:
0.885
Eye Corrosion:
0.003
Eye Irritation:
0.008
Respiratory Toxicity:
0.554
Environmental Toxicity
Bioconcentration Factors:
1.736
IGC50:
4.676
LC50FM:
5.806
LC50DM:
6.051
Tox21 Pathway
NR-AR:
0.247
NR-AR-LBD:
0.042
NR-AhR:
0.932
NR-Aromatase:
0.062
NR-ER:
0.523
NR-ER-LBD:
0.024
NR-PPAR-gamma:
0.002
SR-ARE:
0.154
SR-ATAD5:
0.897
SR-HSE:
0.043
SR-MMP:
0.531
SR-p53:
0.898
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
2 alert(s)
NonBiodegradable Rule:
0 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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