[(3aR,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate

Details

• Internal ID: 7f4f5d71-1ebd-4f0c-a37a-991958024417
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aR,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
• SMILES (Canonical): CC=C(CO)C(=O)OC1CC(=CC(CC(=CC2C1C(=C)C(=O)O2)C)O)C
• SMILES (Isomeric): C/C=C(/CO)\C(=O)O[C@@H]1C/C(=C/[C@@H](C/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C
• InChI: InChI=1S/C20H26O6/c1-5-14(10-21)20(24)26-17-9-12(3)7-15(22)6-11(2)8-16-18(17)13(4)19(23)25-16/h5,7-8,15-18,21-22H,4,6,9-10H2,1-3H3/b11-8+,12-7+,14-5-/t15-,16-,17-,18+/m1/s1
• InChI Key: JZJVLLYTTWUPBF-YTZGYSKVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.97%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.81%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.64%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	88.85%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	88.35%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	88.33%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.52%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.31%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.60%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.62%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.30%	97.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.23%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.14%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.08%	95.89%

Plants that contains it

• Eupatorium chinense
• Eupatorium mikanioides
• Eupatorium semiserratum
• Helianthus maximiliani
• Helianthus pumilus
• Helianthus resinosus

Cross-Links

• PubChem: 163085030
• LOTUS: LTS0132173
• wikiData: Q105137433