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Inonotin L

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 9ced6cda-c18f-4c01-9dd2-fca383dcaa80
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids
IUPAC Name (1R,1aS,3R,4S,4aR,7S,7aR,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-3,4-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H26O3/c1-8-4-5-9-12(8)13-10(14(13,2)7-16)6-11(17)15(9,3)18/h8-13,16-18H,4-7H2,1-3H3/t8-,9+,10-,11+,12-,13-,14+,15-/m0/s1
InChI Key WQKJFSBJDMFNLZ-BRDKQNBVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O3
Molecular Weight 254.36 g/mol
Exact Mass 254.18819469 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 1.50

Synonyms

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(1R,1aS,3R,4S,4aR,7S,7aR,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-3,4-diol
(1R,1aS,3R,4S,4aR,7S,7aR,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa(e)azulene-3,4-diol
RefChem:148328
CHEBI:198448

2D Structure

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2D Structure of Inonotin L

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
CHEMBL4040 P28482 MAP kinase ERK2 99.56% 83.82%
CHEMBL226 P30542 Adenosine A1 receptor 95.88% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.11% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.30% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.42% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.28% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.21% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.76% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.22% 92.94%
CHEMBL2996 Q05655 Protein kinase C delta 84.10% 97.79%
CHEMBL206 P03372 Estrogen receptor alpha 83.00% 97.64%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.93% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.75% 96.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.48% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.47% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.14% 96.77%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 122211390
LOTUS LTS0082351
wikiData Q75059811