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Datumetine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 5eb7b25c-ffcf-4eca-bd3a-537043c2826f
Taxonomy Alkaloids and derivatives > Tropane alkaloids > Phenyltropanes
IUPAC Name 4-methoxy-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzoic acid
SMILES (Canonical) CN1C2CCC1CC(C2)C3=C(C=CC(=C3)C(=O)O)OC
SMILES (Isomeric) CN1C2CCC1CC(C2)C3=C(C=CC(=C3)C(=O)O)OC
InChI InChI=1S/C16H21NO3/c1-17-12-4-5-13(17)8-11(7-12)14-9-10(16(18)19)3-6-15(14)20-2/h3,6,9,11-13H,4-5,7-8H2,1-2H3,(H,18,19)
InChI Key CMMJWJKGQZIJPB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H21NO3
Molecular Weight 275.34 g/mol
Exact Mass 275.15214353 g/mol
Topological Polar Surface Area (TPSA) 49.80 Ų
XlogP 0.30

Synonyms

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67078-20-0
4-methoxy-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzoic acid
DTXSID40986112
4-Methoxy-3-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)benzoic acid
AKOS040734546

2D Structure

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2D Structure of Datumetine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.37% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.19% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.30% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.10% 95.89%
CHEMBL4208 P20618 Proteasome component C5 87.86% 90.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 87.81% 90.24%
CHEMBL340 P08684 Cytochrome P450 3A4 87.59% 91.19%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.23% 89.62%
CHEMBL2535 P11166 Glucose transporter 86.16% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.60% 95.56%
CHEMBL2581 P07339 Cathepsin D 85.22% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.58% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.65% 97.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.87% 93.00%
CHEMBL1255126 O15151 Protein Mdm4 81.07% 90.20%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 80.03% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Datura metel

Cross-Links

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PubChem 181868
LOTUS LTS0009495
wikiData Q82973903