Ambrosiol

Details

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Internal ID 71e6a319-1c4a-4c92-99c6-220a0d2320a8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides
IUPAC Name 8,9-dihydroxy-6,9a-dimethyl-3-methylidene-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
SMILES (Canonical) CC1CCC2C(C3(C1CC(C3O)O)C)OC(=O)C2=C
SMILES (Isomeric) CC1CCC2C(C3(C1CC(C3O)O)C)OC(=O)C2=C
InChI InChI=1S/C15H22O4/c1-7-4-5-9-8(2)14(18)19-13(9)15(3)10(7)6-11(16)12(15)17/h7,9-13,16-17H,2,4-6H2,1,3H3
InChI Key UOGCXTUFYJBFHD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O4
Molecular Weight 266.33 g/mol
Exact Mass 266.15180918 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 1.90

Synonyms

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5090-67-5
8,9-dihydroxy-6,9a-dimethyl-3-methylidenedecahydroazuleno[4,5-b]furan-2(3h)-one
NSC137551
DTXSID10300548
UOGCXTUFYJBFHD-UHFFFAOYSA-N
NSC-137551
10.alpha.H-Ambros-11(13)-en-12-oic acid, 3.alpha.,4.alpha.,6.beta.-trihydroxy-, .gamma.-lactone
Azuleno[4,5-b]furan-2(3H)-one, decahydro-8,9-dihydroxy-6,9a-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,6a.alpha.,8.alpha.,9.alpha.,9a.beta.,9b.alpha.)]-
A25990
10.alpha.H-Ambros-11(13)-en-12-oic acid,4.alpha.,6.beta.-trihydroxy-, .gamma.-lactone
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ambrosiol

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.34% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.59% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.97% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.18% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.12% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.91% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.96% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.62% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.45% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.93% 97.14%

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.
Ambrosia dumosa

Cross-Links

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PubChem 283192
LOTUS LTS0101257
wikiData Q82043682