(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid

Details

• Internal ID: 446fe560-d7ad-4a94-83dc-2719621c1f65
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (4aS,7R,8S,8aR)-4,7,8-trimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC3=CC(=O)OC3)CCC=C2C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC=C2C)C(=O)O
• InChI: InChI=1S/C20H28O4/c1-13-7-10-20(18(22)23)14(2)5-4-6-16(20)19(13,3)9-8-15-11-17(21)24-12-15/h5,11,13,16H,4,6-10,12H2,1-3H3,(H,22,23)/t13-,16-,19+,20-/m1/s1
• InChI Key: PZNQZBUOZWQUJB-LONLNUGOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.60

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	96.19%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.65%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.52%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.98%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.03%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.72%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.29%	93.04%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.21%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.19%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.77%	100.00%
CHEMBL5028	O14672	ADAM10	82.01%	97.50%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.98%	86.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.04%	96.47%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.90%	96.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.01%	93.00%

Plants that contains it

• Hoffmannia strigillosa

Cross-Links

• PubChem: 14707546
• LOTUS: LTS0090157
• wikiData: Q105217052