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Ptilocaulin

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 dfeebd1d-89e5-400c-9270-96d4a3bef26b
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
IUPAC Name (1S,4S,10S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
SMILES (Canonical) CCCCC1=C2C3C(CCC3N=C(N2)N)CC1C
SMILES (Isomeric) CCCCC1=C2[C@@H]3[C@@H](CC[C@@H]3N=C(N2)N)C[C@@H]1C
InChI InChI=1S/C15H25N3/c1-3-4-5-11-9(2)8-10-6-7-12-13(10)14(11)18-15(16)17-12/h9-10,12-13H,3-8H2,1-2H3,(H3,16,17,18)/t9-,10-,12-,13+/m0/s1
InChI Key MGZKFJKGMKJURC-XRRVDJEJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C15H25N3
Molecular Weight 247.38 g/mol
Exact Mass 247.204847810 g/mol
Topological Polar Surface Area (TPSA) 50.40 Ų
XlogP 2.30

Synonyms

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Isoptilocauline
78777-02-3
Cyclopenta(de)quinazolin-2-amine, 8-butyl-1,3a,4,5,5a,6,7,8b-octahydro-7-methyl-, (3aS-(3aalpha,5aalpha,7alpha,8balpha))-
Ptilocauline
CHEMBL454881
DTXSID501000014
8-Butyl-7-methyl-3,3a,4,5,5a,6,7,8b-octahydrocyclopenta[de]quinazolin-2(1H)-imine
(1S,4S,10S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine

2D Structure

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2D Structure of Ptilocaulin

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.75% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.65% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.67% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.55% 95.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.39% 95.58%
CHEMBL2996 Q05655 Protein kinase C delta 92.31% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.49% 92.86%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 87.60% 86.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 87.07% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 85.70% 98.59%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.26% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.32% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 84.03% 98.03%
CHEMBL221 P23219 Cyclooxygenase-1 83.91% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.32% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.04% 92.94%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.82% 92.68%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.00% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.90% 94.45%
CHEMBL2581 P07339 Cathepsin D 80.46% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.14% 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.
There are no matching plants.

Cross-Links

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PubChem 127598
LOTUS LTS0137059
wikiData Q82993362