(3aS,4R,6aR,9aR,9bR)-4-[(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoyl]-9-methyl-3,6-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

Details

• Internal ID: 9cbb5853-4578-4908-b5e8-f347a6f107da
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: (3aS,4R,6aR,9aR,9bR)-4-[(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoyl]-9-methyl-3,6-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
• InChI: InChI=1S/C20H24O5/c1-10-4-5-14-11(2)8-15(18(23)13(9-22)6-7-21)17-12(3)20(24)25-19(17)16(10)14/h4,6,14-17,19,21-22H,2-3,5,7-9H2,1H3/b13-6+/t14-,15+,16-,17+,19+/m0/s1
• InChI Key: AVPOASDFFDXLQS-GJNUPPOESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.40

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	93.63%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.25%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.88%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.08%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.96%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.40%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.89%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.61%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.26%	99.23%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.42%	96.37%

Plants that contains it

• Stevia sarensis

Cross-Links

• PubChem: 163069349
• LOTUS: LTS0055073
• wikiData: Q104919700