[(3aS,5R,5aS,7S,9aR)-1,5,8-trimethyl-2-oxo-4,5,5a,6,7,9a-hexahydro-3aH-benzo[e][1]benzofuran-7-yl] acetate

Details

• Internal ID: f1db8be9-1604-43e7-a23c-82ccc34619f2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(3aS,5R,5aS,7S,9aR)-1,5,8-trimethyl-2-oxo-4,5,5a,6,7,9a-hexahydro-3aH-benzo[e][1]benzofuran-7-yl] acetate
• SMILES (Canonical): CC1CC2C(=C(C(=O)O2)C)C3C1CC(C(=C3)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@H]2C(=C(C(=O)O2)C)[C@@H]3[C@H]1C[C@@H](C(=C3)C)OC(=O)C
• InChI: InChI=1S/C17H22O4/c1-8-6-15-16(10(3)17(19)21-15)13-5-9(2)14(7-12(8)13)20-11(4)18/h5,8,12-15H,6-7H2,1-4H3/t8-,12+,13+,14+,15+/m1/s1
• InChI Key: ARFAWNXJYKFWKI-MQQITINDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.64%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.58%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.70%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.20%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	87.16%	81.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.56%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.04%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.58%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.51%	85.14%

Plants that contains it

• Ageratina adenophora

Cross-Links

• PubChem: 163037383
• LOTUS: LTS0241893
• wikiData: Q104917270