Aurantoside I

Details

• Internal ID: c9c217d7-b73e-4242-ba63-685a7cb2e000
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[(2S,4Z)-4-[(2E,4E,6E,8E,10Z)-11-chloro-1-hydroxydodeca-2,4,6,8,10-pentaenylidene]-1-[(2R,3R,4S,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(2R,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl]acetamide
• SMILES (Canonical): CC1C(C(C(O1)OC2COC(C(C2O)O)OC3C(C(COC3N4C(C(=O)C(=C(C=CC=CC=CC=CC=C(C)Cl)O)C4=O)CC(=O)N)O)O)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@H](O1)O[C@@H]2CO[C@H]([C@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](CO[C@H]3N4[C@H](C(=O)/C(=C(\C=C\C=C\C=C\C=C\C=C(\C)/Cl)/O)/C4=O)CC(=O)N)O)O)OC)O
• InChI: InChI=1S/C34H45ClN2O15/c1-16(35)11-9-7-5-4-6-8-10-12-19(38)23-25(42)18(13-22(36)40)37(31(23)46)32-29(26(43)20(39)14-48-32)52-33-28(45)27(44)21(15-49-33)51-34-30(47-3)24(41)17(2)50-34/h4-12,17-18,20-21,24,26-30,32-34,38-39,41,43-45H,13-15H2,1-3H3,(H2,36,40)/b5-4+,8-6+,9-7+,12-10+,16-11-,23-19-/t17-,18+,20-,21-,24-,26+,27-,28+,29-,30+,32-,33+,34-/m1/s1
• InChI Key: ITJHGHYWTXMLCW-TUAGNYLDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₅ClN₂O₁₅
• Molecular Weight: 757.20 g/mol
• Exact Mass: 756.2508464 g/mol
• Topological Polar Surface Area (TPSA): 257.00 Ų
• XlogP: -0.70

Synonyms

• 2-Pyrrolidineacetamide, 4-((2E,4E,6E,8E,10Z)-11-chloro-1-hydroxy-2,4,6,8,10-dodecapentaenylidene)-1-(O-5-deoxy-2-O-methyl-beta-D-arabinofuranosyl-(1-4)-O-beta-D-arabinopyranosyl-(1-3)-beta-D-xylopyranosyl)-3,5-dioxo-, (2S,4Z)-
• 845553-24-4

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	98.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.77%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.78%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.13%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.94%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.98%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	90.40%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	89.01%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.13%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.78%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.11%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.53%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.96%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.90%	96.77%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.02%	97.33%
CHEMBL4208	P20618	Proteasome component C5	80.78%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.01%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132494156
• LOTUS: LTS0056921
• wikiData: Q105120083