(4E,6E,10E,13S)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one

Details

• Internal ID: a5d52199-503f-49ed-98da-1bcef94feca9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4E,6E,10E,13S)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
• SMILES (Canonical): CC1=CC=C(CCC2=CC(CC(=CCC1)C)OC2=O)C(=C)C
• SMILES (Isomeric): C/C/1=C\C=C(/CCC2=C[C@H](C/C(=C/CC1)/C)OC2=O)\C(=C)C
• InChI: InChI=1S/C20H26O2/c1-14(2)17-9-8-15(3)6-5-7-16(4)12-19-13-18(11-10-17)20(21)22-19/h7-9,13,19H,1,5-6,10-12H2,2-4H3/b15-8+,16-7+,17-9+/t19-/m0/s1
• InChI Key: KGUUUDYKWYRRMZ-HKTIHUPWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₂
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.60

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.66%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.20%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.88%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.57%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.33%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	89.11%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.27%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.15%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.92%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.74%	97.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.44%	95.50%

Plants that contains it

• Croton gratissimus

Cross-Links

• PubChem: 163186578
• LOTUS: LTS0076736
• wikiData: Q105140982