(3S,3aS,6E,8S,10E,11aS)-3,6,10-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one

Details

• Internal ID: 22b5bf92-e244-4ec3-ba5b-e272ee6d4725
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (3S,3aS,6E,8S,10E,11aS)-3,6,10-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
• SMILES (Canonical): CC1C2CCC(=CC(CC(=CC2OC1=O)C)OC3C(C(C(C(O3)CO)O)O)O)C
• SMILES (Isomeric): C[C@H]1[C@@H]2CC/C(=C/[C@H](C/C(=C/[C@H]2OC1=O)/C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C
• InChI: InChI=1S/C21H32O8/c1-10-4-5-14-12(3)20(26)28-15(14)8-11(2)7-13(6-10)27-21-19(25)18(24)17(23)16(9-22)29-21/h6,8,12-19,21-25H,4-5,7,9H2,1-3H3/b10-6+,11-8+/t12-,13+,14-,15+,16+,17+,18-,19+,21+/m0/s1
• InChI Key: KUHVUICVSVUEDI-XGRPTTSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₈
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.20971797 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 0.20

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	96.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.41%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.16%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.52%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.68%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.92%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.52%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.55%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.37%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	83.53%	94.73%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.18%	97.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.17%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.20%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	82.14%	83.82%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.96%	93.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.85%	96.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.64%	94.80%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.29%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.12%	95.89%

Plants that contains it

• Ratibida latipalearis

Cross-Links

• PubChem: 163036898
• LOTUS: LTS0207733
• wikiData: Q105146159