2,3-Dihydroaromaticin

Details

• Internal ID: 12158651-6fef-4b48-ade6-ffdda8d5fc83
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides
• IUPAC Name: (3aR,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
• SMILES (Canonical): CC1CC2C(CC3(C1CCC3=O)C)C(=C)C(=O)O2
• SMILES (Isomeric): C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2
• InChI: InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12-,15+/m1/s1
• InChI Key: DCKYPAZZUYXYTC-GCJOFGIHSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.10

Synonyms

• CHEMBL359555
• BDBM50433457

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.17%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.98%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.29%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.32%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.94%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.71%	100.00%
CHEMBL3920	Q04759	Protein kinase C theta	85.91%	97.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.40%	92.94%
CHEMBL2996	Q05655	Protein kinase C delta	83.67%	97.79%
CHEMBL259	P32245	Melanocortin receptor 4	80.48%	95.38%

Plants that contains it

• Arnica cordifolia
• Carpesium faberi

Cross-Links

• PubChem: 44398509
• NPASS: NPC290508
• ChEMBL: CHEMBL359555
• LOTUS: LTS0234457
• wikiData: Q104975560