Ambrosiol

Details

• 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

• 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

• 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
• 8,9-Dihydroxy-6,9a-dimethyl-3-methylenedecahydroazuleno[4,5-b]furan-2(3H)-one #
• 2-Pyridinecarboximidamide, hydrochloride;2-Amidinopyridine hydrochloride;2-Amidinopyridinium chloride
• Azuleno[4, decahydro-8,9-dihydroxy-6,9a-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,6a.alpha.,8.alpha.,9.alpha.,9a.beta.,9b.alpha.)]-

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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

• Ambrosia dumosa

Cross-Links

• PubChem: 283192
• LOTUS: LTS0101257
• wikiData: Q82043682