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

Details

• Internal ID: 94f51372-83ee-4dd2-bd68-c826bbe19325
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: [(3aS,5aR,6R,9aS,9bS)-5a-methyl-3-methylidene-2-oxo-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-hydroxy-3-(4-hydroxyphenyl)propanoate
• SMILES (Canonical): CC12CCC3C(C1C(CCC2OC(=O)C(CC4=CC=C(C=C4)O)O)COC5C(C(C(C(O5)CO)O)O)O)OC(=O)C3=C
• SMILES (Isomeric): C[C@@]12CC[C@@H]3[C@@H]([C@H]1C(CC[C@H]2OC(=O)C(CC4=CC=C(C=C4)O)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C3=C
• InChI: InChI=1S/C30H40O12/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/h3-4,6-7,16,18-26,29,31-36H,1,5,8-13H2,2H3/t16?,18-,19?,20+,21+,22+,23+,24-,25+,26-,29+,30-/m0/s1
• InChI Key: YQSLXBBQBWWTOW-ZJFCZWDDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₁₂
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.25197671 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 1.40

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	98.89%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.00%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.35%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.39%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.24%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.78%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.09%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.79%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.71%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.30%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.21%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.80%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.13%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.56%	99.17%
CHEMBL268	P43235	Cathepsin K	84.26%	96.85%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.15%	95.83%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.78%	96.37%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.54%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.04%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.64%	97.14%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.62%	94.97%

Plants that contains it

• Ixeris repens

Cross-Links

• PubChem: 101589324
• LOTUS: LTS0205323
• wikiData: Q105352561