Pectinolide G

Details

• Internal ID: 111a5e33-0c2d-44ae-bbfc-f6192c53e0f2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(Z,2S,3R,5S,8Z)-3,5-diacetyloxy-8-(5-oxofuran-2-ylidene)oct-6-en-2-yl] acetate
• SMILES (Canonical): CC(C(CC(C=CC=C1C=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]([C@@H](C[C@@H](/C=C\C=C/1\C=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C18H22O8/c1-11(23-12(2)19)17(25-14(4)21)10-16(24-13(3)20)7-5-6-15-8-9-18(22)26-15/h5-9,11,16-17H,10H2,1-4H3/b7-5-,15-6-/t11-,16+,17+/m0/s1
• InChI Key: KDEWTQXXMLNSQJ-PFXXOCCOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₈
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.13146766 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 1.70

Synonyms

• [2'Z,5(1')Z]5-(4'S,6'R,7'S-triacetoxy-2-octenylidene)-2(5H)-furanone
• (1Z,2Z,4S,6R,7S)-1-(5-oxofuran-2(5H)-ylidene)oct-2-ene-4,6,7-triyl triacetate
• 2(5H)-furanone, 5-[(2Z,4S,6R,7S)-4,6,7-tris(acetyloxy)-2-octenylidene]-, (5Z)-
• Acetic acid 2,4-diacetoxy-1-methyl-7-(5-oxo-5H-furan-2-ylidene)-hept-5-enyl ester
• InChI=1/C18H22O8/c1-11(23-12(2)19)17(25-14(4)21)10-16(24-13(3)20)7-5-6-15-8-9-18(22)26-15/h5-9,11,16-17H,10H2,1-4H3/b7-5-,15-6-/t11-,16+,17+/m0/s

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
CHEMBL2581	P07339	Cathepsin D	97.67%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.71%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.02%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.59%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.57%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.51%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.24%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.65%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.30%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.91%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.40%	96.00%

Plants that contains it

• Mesosphaerum pectinatum

Cross-Links

• PubChem: 643724
• LOTUS: LTS0022124
• wikiData: Q105139120