4-Hydroxy-3,6,9-trimethylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

Details

• Internal ID: 3dbfb767-d0e6-43f1-8c4d-8171d1a959fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: 4-hydroxy-3,6,9-trimethylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
• SMILES (Canonical): C=C1CC(C2C(C3C1CC(C3=C)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C2=C)O
• SMILES (Isomeric): C=C1CC(C2C(C3C1CC(C3=C)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C2=C)O
• InChI: InChI=1S/C21H28O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h10-19,21-26H,1-6H2
• InChI Key: XNFZJASXPNFCQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₉
• Molecular Weight: 424.40 g/mol
• Exact Mass: 424.17333247 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -1.20

Synonyms

• 93395-30-3

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	95.72%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.93%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.62%	97.09%
CHEMBL220	P22303	Acetylcholinesterase	89.82%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.37%	95.83%
CHEMBL226	P30542	Adenosine A1 receptor	86.82%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.39%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.62%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.47%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.46%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.48%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	81.31%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.15%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.86%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.03%	94.00%

Plants that contains it

• Andryala ragusina
• Crepis capillaris
• Crepis mollis
• Crepis pyrenaica
• Crepis tingitana
• Ixeridium dentatum subsp. dentatum
• Ixeris chinensis
• Ixeris repens
• Ixeris stolonifera
• Lapsana communis
• Nabalus acerifolius
• Soroseris hookeriana
• Youngia japonica

Cross-Links

• PubChem: 14733660
• LOTUS: LTS0051626
• wikiData: Q105331620