Epipassibiflorin

Details

• Internal ID: e988c348-c982-4771-be2f-3e0ca437fe76
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides
• IUPAC Name: 4-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(CC(C=C3)O)C#N)O)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3(CC(C=C3)O)C#N)O)O)O)O)O)O
• InChI: InChI=1S/C18H27NO11/c1-7-10(21)12(23)14(25)16(28-7)27-5-9-11(22)13(24)15(26)17(29-9)30-18(6-19)3-2-8(20)4-18/h2-3,7-17,20-26H,4-5H2,1H3/t7-,8?,9-,10-,11-,12+,13+,14+,15-,16-,17+,18?/m1/s1
• InChI Key: VKYWQQIUMKKPIN-GGJZXZOSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₇NO₁₁
• Molecular Weight: 433.40 g/mol
• Exact Mass: 433.15841068 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: -4.00

Synonyms

• 97564-59-5
• DTXSID10913819
• 1-{[6-O-(6-Deoxyhexopyranosyl)hexopyranosyl]oxy}-4-hydroxycyclopent-2-ene-1-carbonitrile
• 1-{[6-O-(6-Deoxy-beta-D-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-4-hydroxycyclopent-2-ene-1-carbonitrile
• 2-Cyclopentene-1-carbonitrile, 1-((6-O-(6-deoxy-beta-D-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-4-hydroxy-

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	97.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.95%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.50%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	95.38%	95.93%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.51%	95.83%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.41%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.02%	97.09%
CHEMBL1871	P10275	Androgen Receptor	88.94%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.87%	96.61%
CHEMBL1951	P21397	Monoamine oxidase A	87.36%	91.49%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.28%	97.36%
CHEMBL2581	P07339	Cathepsin D	85.13%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.31%	86.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.55%	82.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.51%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.18%	95.89%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.16%	97.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.79%	94.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.97%	100.00%

Plants that contains it

• Passiflora biflora

Cross-Links

• PubChem: 176644
• LOTUS: LTS0122370
• wikiData: Q82884510