[(2R,3S,4S,5R,6R)-6-[[(3aR,6E,10E,11aS)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

Details

• Internal ID: 5cd2017c-da66-4bc7-88ec-7674eb1b4532
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(3aR,6E,10E,11aS)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
• SMILES (Canonical): C=C1C2CCC(=CCCC(=CC2OC1=O)COC3C(C(C(C(O3)COC(=O)CC4=CC=C(C=C4)O)O)O)O)C=O
• SMILES (Isomeric): C=C1[C@H]2CC/C(=C\CC/C(=C\[C@@H]2OC1=O)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC4=CC=C(C=C4)O)O)O)O)/C=O
• InChI: InChI=1S/C29H34O11/c1-16-21-10-7-18(13-30)3-2-4-19(11-22(21)39-28(16)36)14-38-29-27(35)26(34)25(33)23(40-29)15-37-24(32)12-17-5-8-20(31)9-6-17/h3,5-6,8-9,11,13,21-23,25-27,29,31,33-35H,1-2,4,7,10,12,14-15H2/b18-3+,19-11+/t21-,22+,23-,25-,26+,27-,29-/m1/s1
• InChI Key: XYJGDDXPSUNBGS-SWIYBQJHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₁₁
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.21011190 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 0.50

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	98.05%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.17%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.46%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.18%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.17%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.86%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.10%	96.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.30%	97.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.98%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.50%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.40%	95.50%
CHEMBL5957	P21589	5'-nucleotidase	84.64%	97.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.42%	89.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.19%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.79%	92.50%
CHEMBL1951	P21397	Monoamine oxidase A	82.72%	91.49%
CHEMBL3891	P07384	Calpain 1	82.53%	93.04%
CHEMBL2954	P25774	Cathepsin S	82.48%	95.60%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.25%	95.83%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.41%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.24%	93.00%

Plants that contains it

• Ixeris tamagawaensis

Cross-Links

• PubChem: 162996599
• LOTUS: LTS0215754
• wikiData: Q105344515