[(2R,3R,4S,5S,6R)-2-[[(3aS,6aR,8S,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 8447a691-9eab-44e5-94c5-287d022042ba
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: [(2R,3R,4S,5S,6R)-2-[[(3aS,6aR,8S,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C=C1CCC2C(C3C1CC(C3=C)OC4C(C(C(C(O4)CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)OC(=O)C2=C
• SMILES (Isomeric): C=C1CC[C@@H]2[C@@H](C3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)OC(=O)C2=C
• InChI: InChI=1S/C30H34O11/c1-13-4-7-17-14(2)29(37)41-27(17)24-15(3)21(11-18(13)24)38-30-28(26(36)25(35)22(12-31)39-30)40-23(34)9-6-16-5-8-19(32)20(33)10-16/h5-6,8-10,17-18,21-22,24-28,30-33,35-36H,1-4,7,11-12H2/b9-6+/t17-,18-,21-,22+,24?,25+,26-,27-,28+,30+/m0/s1
• InChI Key: XVWBUEBOHVMPCG-PYEFMLOASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₁₁
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.21011190 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 1.70

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	99.83%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.51%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.38%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.96%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.46%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.43%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.06%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.88%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.55%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.07%	92.94%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.63%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.12%	100.00%
CHEMBL4208	P20618	Proteasome component C5	82.97%	90.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.84%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.92%	95.89%
CHEMBL3194	P02766	Transthyretin	81.82%	90.71%

Plants that contains it

• Ainsliaea acerifolia

Cross-Links

• PubChem: 163187149
• LOTUS: LTS0095528
• wikiData: Q105343215