PlantaeDB Logo
Login Sign-up

Almadioxide

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

Top
Internal ID 7b3fbc40-fa64-408a-83ea-ba358aa6264a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
IUPAC Name (1R,3S,4S,6R,8S,10S,12R)-3-bromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecane
SMILES (Canonical) CC1(C2CC3C(C14CC(C(CC4O2)(C)Cl)Br)(O3)C)C
SMILES (Isomeric) C[C@@]1(C[C@@H]2[C@]3(C[C@@H]1Br)[C@@]4([C@@H](O4)C[C@@H](C3(C)C)O2)C)Cl
InChI InChI=1S/C15H22BrClO2/c1-12(2)9-5-10-14(4,19-10)15(12)6-8(16)13(3,17)7-11(15)18-9/h8-11H,5-7H2,1-4H3/t8-,9-,10-,11+,13-,14-,15-/m0/s1
InChI Key FRPLQWPAMFUPFL-UENJMYAUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H22BrClO2
Molecular Weight 349.69 g/mol
Exact Mass 348.04917 g/mol
Topological Polar Surface Area (TPSA) 21.80 Ų
XlogP 3.50

Synonyms

Top
(1R,3S,4S,6R,8S,10S,12R)-3-bromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecane
(1R,3S,4S,6R,8S,10S,12R)-3-bromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo(6.4.1.01,6.010,12)tridecane
(3S,4S,10S,12R)-3-bromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo(6.4.1.01,6.010,12)tridecane
(3S,4S,10S,12R)-3-bromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecane
RefChem:110927
119765-94-5
CHEBI:206624

2D Structure

Top
2D Structure of Almadioxide

3D Structure

Top

ADMET Properties (via admetSAR 2)

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

Targets

Top

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 94.19% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.66% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.85% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.56% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.87% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.69% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.19% 97.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.99% 85.11%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.55% 92.29%
CHEMBL221 P23219 Cyclooxygenase-1 85.20% 90.17%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 84.79% 95.27%
CHEMBL259 P32245 Melanocortin receptor 4 81.67% 95.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.43% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.97% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.32% 95.56%

Plants that contains it

Top
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

Top
PubChem 14191353
LOTUS LTS0156690
wikiData Q105000354