(9-Methyl-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate

Details

• Internal ID: b856990d-794e-472e-bde2-3e128101d9b4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: (9-methyl-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate
• SMILES (Canonical): CC1C2C(CC1=O)C(=C)CC(C3C2OC(=O)C3=C)OC(=O)C(=CCO)CO
• SMILES (Isomeric): CC1C2C(CC1=O)C(=C)CC(C3C2OC(=O)C3=C)OC(=O)C(=CCO)CO
• InChI: InChI=1S/C20H24O7/c1-9-6-15(26-20(25)12(8-22)4-5-21)17-11(3)19(24)27-18(17)16-10(2)14(23)7-13(9)16/h4,10,13,15-18,21-22H,1,3,5-8H2,2H3
• InChI Key: RSMYKTKKFRLXQD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₇
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.15220310 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.10

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	95.42%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.38%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.01%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.00%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.26%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.13%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.10%	99.23%
CHEMBL2581	P07339	Cathepsin D	80.61%	98.95%

Plants that contains it

• Brickellia californica

Cross-Links

• PubChem: 163002765
• LOTUS: LTS0232246
• wikiData: Q105244762