Spicigeroide

Details

• Internal ID: f9410fa2-58bb-4981-ad5b-135f9bb9fccc
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate
• SMILES (Canonical): CC(C(C(C(C=CC1CC=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]([C@@H]([C@H]([C@H](/C=C\[C@H]1CC=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H26O10/c1-11(26-12(2)21)19(28-14(4)23)20(29-15(5)24)17(27-13(3)22)10-9-16-7-6-8-18(25)30-16/h6,8-11,16-17,19-20H,7H2,1-5H3/b10-9-/t11-,16+,17-,19-,20-/m0/s1
• InChI Key: IIGKKKGWVQSBLY-FLOMCYJLSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₁₀
• Molecular Weight: 426.40 g/mol
• Exact Mass: 426.15259702 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 1.20

Synonyms

• CHEMBL562047
• [(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.57%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.29%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.22%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.26%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.56%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.59%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.85%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.23%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.85%	89.34%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.73%	90.08%

Plants that contains it

• Hyptis spicigera

Cross-Links

• PubChem: 10251859
• LOTUS: LTS0194527
• wikiData: Q105113462