[(3aS,5aR,6R,9E,9aS,9bS)-5a-methyl-3-methylidene-2-oxo-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] 2-hydroxy-3-(4-hydroxyphenyl)propanoate

Details

• Internal ID: 6501e9e7-ed70-4b19-aa5a-765b10d4924e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: [(3aS,5aR,6R,9E,9aS,9bS)-5a-methyl-3-methylidene-2-oxo-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] 2-hydroxy-3-(4-hydroxyphenyl)propanoate
• SMILES (Canonical): CC12CCC3C(C1C(=COC4C(C(C(C(O4)CO)O)O)O)CCC2OC(=O)C(CC5=CC=C(C=C5)O)O)OC(=O)C3=C
• SMILES (Isomeric): C[C@@]12CC[C@@H]3[C@@H]([C@H]1/C(=C/O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)/CC[C@H]2OC(=O)C(CC5=CC=C(C=C5)O)O)OC(=O)C3=C
• InChI: InChI=1S/C30H38O12/c1-14-18-9-10-30(2)21(41-28(38)19(33)11-15-3-6-17(32)7-4-15)8-5-16(22(30)26(18)42-27(14)37)13-39-29-25(36)24(35)23(34)20(12-31)40-29/h3-4,6-7,13,18-26,29,31-36H,1,5,8-12H2,2H3/b16-13+/t18-,19?,20+,21+,22+,23+,24-,25+,26-,29+,30-/m0/s1
• InChI Key: CHNWGEHIJHDJER-GHZLGLAXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₁₂
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.23632664 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 1.10

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	99.08%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.24%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.49%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.06%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.73%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.53%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.14%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.68%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.66%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.61%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.12%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.31%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.36%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.29%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.70%	95.50%
CHEMBL5555	O00767	Acyl-CoA desaturase	84.64%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.70%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.42%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	81.74%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	81.20%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.89%	97.14%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.00%	85.00%

Plants that contains it

• Ixeris repens

Cross-Links

• PubChem: 101589925
• LOTUS: LTS0202170
• wikiData: Q104959071