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

Details

• Internal ID: 16297857-4860-437f-8753-b708a4025d91
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: [(3aR,4R,6aR,7R,9aR,9bR)-7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
• SMILES (Canonical): CC1=CC(C2C1C3C(C(CC2=C)OC(=O)C(=CCO)CO)C(=C)C(=O)O3)OC(=O)C
• SMILES (Isomeric): CC1=C[C@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](CC2=C)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O3)OC(=O)C
• InChI: InChI=1S/C22H26O8/c1-10-7-16(29-22(27)14(9-24)5-6-23)19-12(3)21(26)30-20(19)18-11(2)8-15(17(10)18)28-13(4)25/h5,8,15-20,23-24H,1,3,6-7,9H2,2,4H3/b14-5+/t15-,16-,17-,18+,19-,20-/m1/s1
• InChI Key: QTJHMWUKJJQOAY-UDTPUXAFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₈
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.16276778 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 0.10

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	94.71%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.81%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.27%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.63%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.17%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.57%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.98%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.72%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.33%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.94%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.28%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.16%	85.14%
CHEMBL5028	O14672	ADAM10	80.07%	97.50%

Plants that contains it

• Garberia heterophylla

Cross-Links

• PubChem: 163050012
• LOTUS: LTS0077836
• wikiData: Q105227761