(1R,2R,6R,7R,9S,12R,13S,15R)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-4-ene-3,11-dione

Details

• Internal ID: ec92c28e-3a01-431d-a0f9-19d8572f37d5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones
• IUPAC Name: (1R,2R,6R,7R,9S,12R,13S,15R)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-4-ene-3,11-dione
• InChI: InChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5-6,8-10,12-13,20H,7H2,1-4H3/t8-,9+,10+,12-,13-,15+,16+,17+/m1/s1
• InChI Key: CNIULSUYTFOEHN-AYUOKEMLSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.01%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.18%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.12%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.75%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.04%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.67%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.45%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.82%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.93%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.65%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.36%	97.09%

Plants that contains it

• Helenium autumnale

Cross-Links

• PubChem: 21677663
• LOTUS: LTS0215407
• wikiData: Q104965857