5-[2-(Furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid

Details

• Internal ID: aa70991c-dbf3-47a0-a50e-ea730d922c68
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid
• InChI: InChI=1S/C20H28O3/c1-14-6-7-17-16(5-4-10-20(17,3)18(21)22)19(14,2)11-8-15-9-12-23-13-15/h7,9,12-14,16H,4-6,8,10-11H2,1-3H3,(H,21,22)
• InChI Key: CEDSJSACEUAMJL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 4.80

Synonyms

There are no found synonyms.

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
CHEMBL4040	P28482	MAP kinase ERK2	99.01%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.46%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.49%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.98%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.81%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.65%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.21%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.77%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.07%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.47%	90.71%

Plants that contains it

• Koanophyllon conglobatum

Cross-Links

• PubChem: 162990038
• LOTUS: LTS0083220
• wikiData: Q104955570