Ambrosic acid

Details

• Internal ID: d571aeed-9fbf-4a21-bb41-e8230d30daa0
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 2-[(1R,5S,7R,8S,10S)-5,10-dimethyl-4-oxo-11-oxatricyclo[6.2.1.01,5]undecan-7-yl]prop-2-enoic acid
• SMILES (Canonical): CC1CC2C(CC3(C1(O2)CCC3=O)C)C(=C)C(=O)O
• SMILES (Isomeric): C[C@H]1C[C@H]2[C@H](C[C@]3([C@@]1(O2)CCC3=O)C)C(=C)C(=O)O
• InChI: InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/t8-,10+,11-,14+,15+/m0/s1
• InChI Key: ZONXEWIGPLHXNT-ULEBWITMSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.50

Synonyms

• CHEMBL4473325
• CHEBI:182484
• AKOS040734564
• NCGC00385910-01
• 2-[(1R,5S,7R,8S,10S)-5,10-dimethyl-4-oxo-11-oxatricyclo[6.2.1.01,5]undecan-7-yl]prop-2-enoic acid
• NCGC00385910-01_C15H20O4_1H-3a,6-Epoxyazulene-7-acetic acid, octahydro-4,8a-dimethyl-alpha-methylene-1-oxo-, (3aR,4S,6S,7R,8aS)-

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.80%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.68%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	87.30%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.93%	99.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.80%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	84.37%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.12%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.09%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.69%	97.25%

Plants that contains it

• Ambrosia artemisiifolia
• Ambrosia tenuifolia

Cross-Links

• PubChem: 75368818
• LOTUS: LTS0135617
• wikiData: Q105380605