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Phlegmarine

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 43b6685e-8fd6-4a3c-8d4b-394822fcc1cd
Taxonomy Organoheterocyclic compounds > Quinolidines
IUPAC Name (4aR,5S,7R,8aR)-7-methyl-5-[[(2S)-piperidin-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILES (Canonical) CC1CC(C2CCCNC2C1)CC3CCCCN3
SMILES (Isomeric) C[C@@H]1C[C@H]([C@H]2CCCN[C@@H]2C1)C[C@@H]3CCCCN3
InChI InChI=1S/C16H30N2/c1-12-9-13(11-14-5-2-3-7-17-14)15-6-4-8-18-16(15)10-12/h12-18H,2-11H2,1H3/t12-,13+,14+,15-,16-/m1/s1
InChI Key HLJWSLBSLJLQBA-LYYZXLFJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C16H30N2
Molecular Weight 250.42 g/mol
Exact Mass 250.240898965 g/mol
Topological Polar Surface Area (TPSA) 24.10 Ų
XlogP 3.20

Synonyms

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66834-87-5
(4aR,5S,7R,8aR)-7-methyl-5-[[(2S)-piperidin-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
C09892
CHEBI:8109
DTXSID00331846
Q27107796

2D Structure

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2D Structure of Phlegmarine

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
CHEMBL3137262 O60341 LSD1/CoREST complex 96.19% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.07% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.95% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.37% 96.09%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 89.54% 90.71%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 88.38% 98.99%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.28% 97.21%
CHEMBL2916 O14746 Telomerase reverse transcriptase 85.68% 90.00%
CHEMBL238 Q01959 Dopamine transporter 84.77% 95.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.81% 95.50%
CHEMBL237 P41145 Kappa opioid receptor 83.61% 98.10%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.33% 96.95%
CHEMBL228 P31645 Serotonin transporter 83.09% 95.51%
CHEMBL3785 Q8TDS4 Hydroxycarboxylic acid receptor 2 81.97% 94.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.85% 92.94%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.46% 95.58%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.96% 93.04%

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.
Lycopodiella cernua

Cross-Links

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PubChem 442494
LOTUS LTS0071782
wikiData Q27107796