Lettucenin A

Details

• Internal ID: a683dfa1-b2d6-42c1-853c-11571661f1de
• Taxonomy: Organoheterocyclic compounds > Cycloheptafurans
• IUPAC Name: 6-methyl-9-methylidene-2-oxo-7,8-dihydroazuleno[4,5-b]furan-3-carbaldehyde
• SMILES (Canonical): CC1=C2CCC(=C)C2=C3C(=C(C(=O)O3)C=O)C=C1
• SMILES (Isomeric): CC1=C2CCC(=C)C2=C3C(=C(C(=O)O3)C=O)C=C1
• InChI: InChI=1S/C15H12O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h3,6-7H,2,4-5H2,1H3
• InChI Key: PATCUDSVUMFCMB-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₃
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.078644241 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.00

Synonyms

• 97915-46-3
• V9B5NE5SFX
• Azuleno[4,5-b]furan-3-carboxaldehyde, 2,7,8,9-tetrahydro-6-methyl-9-methylene-2-oxo-
• AZULENO(4,5-B)FURAN-3-CARBOXALDEHYDE, 2,7,8,9-TETRAHYDRO-6-METHYL-9-METHYLENE-2-OXO-
• UNII-V9B5NE5SFX
• DTXSID00243339
• CHEBI:174240
• 6-methyl-9-methylidene-2-oxo-7,8-dihydroazuleno[4,5-b]furan-3-carbaldehyde
• AKOS040752497
• 6-methyl-9-methylidene-2-oxo-7,8-dihydroazuleno[4,5-b]uran-3-carbaldehyde
• 2,7,8,9-TETRAHYDRO-6-METHYL-9-METHYLENE-2-OXOAZULENO(4,5-B)FURAN-3-CARBOXALDEHYDE
• 6-methyl-9-methylene-2-oxo-2,7,8,9-tetrahydroazuleno[4,5-b]furan-3-carbaldehyde
• 6-METHYL-9-METHYLIDENE-2-OXO-2H,7H,8H,9H-AZULENO[4,5-B]FURAN-3-CARBALDEHYDE
• Azuleno(4,5-b)furan-3-carboxaldehyde, 2,7,8,9-tetrahydro-6-methyl-9-methylene-2-oxo-
• 6-METHYL-9-METHYLIDENE-2-OXIDANYLIDENE-7,8-DIHYDROAZULENO(4,5-B)FURAN-3-CARBALDEHYDE

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.02%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	97.69%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.46%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.94%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	90.72%	94.73%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	90.03%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.70%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.73%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.61%	93.65%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.91%	90.24%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.69%	91.38%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	81.20%	95.70%

Plants that contains it

• Lactuca sativa
• Taraxacum officinale

Cross-Links

• PubChem: 178999
• LOTUS: LTS0224466
• wikiData: Q104977256