[(3aS,6Z,9R,10E,11aR)-10-methyl-3-methylidene-2-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-(4-hydroxyphenyl)acetate

Details

• Internal ID: 56a1f787-2697-471c-8d6c-4f7dbfeb1138
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aS,6Z,9R,10E,11aR)-10-methyl-3-methylidene-2-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-(4-hydroxyphenyl)acetate
• SMILES (Canonical): CC1=CC2C(CCC(=CCC1OC3C(C(C(C(O3)CO)O)O)O)COC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O2
• SMILES (Isomeric): C/C/1=C\[C@@H]2[C@@H](CC/C(=C/C[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/COC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O2
• InChI: InChI=1S/C29H36O11/c1-15-11-22-20(16(2)28(36)38-22)9-5-18(14-37-24(32)12-17-3-7-19(31)8-4-17)6-10-21(15)39-29-27(35)26(34)25(33)23(13-30)40-29/h3-4,6-8,11,20-23,25-27,29-31,33-35H,2,5,9-10,12-14H2,1H3/b15-11+,18-6-/t20-,21+,22+,23+,25+,26-,27+,29+/m0/s1
• InChI Key: XASINTHDSBCCBZ-FTTOPTIPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₁₁
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.22576196 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 0.70

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	96.06%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.74%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.60%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.27%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.13%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.63%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.54%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.29%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.71%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.32%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.64%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.57%	92.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.18%	97.33%
CHEMBL2996	Q05655	Protein kinase C delta	83.98%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.73%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	81.48%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.43%	95.50%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.54%	90.93%

Plants that contains it

• Launaea arborescens

Cross-Links

• PubChem: 163189343
• LOTUS: LTS0070631
• wikiData: Q105324100