Compound: Pectolinarin
SMILES: O=c1c2c(O)c(OC)c(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C)cc2oc(c1)-c5ccc(OC)cc5
InChIKey: DUXQKCCELUKXOE-CBBZIXHGSA-N
Synonyms: Pectolinarin, 28978-02-1, Pectolinaroside, BY44L9O1RR, 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, CHEBI:156327, 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-, 7-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-, 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one, RefChem:45206, 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, Pectolinarin (Standard), UNII-BY44L9O1RR, CHEMBL445978, orb1305014, orb3140287, pectolinarigenin-7-O-rutinoside, SCHEMBL14916947, HY-N0314R, DTXSID70951590, HY-N0314, BDBM50046953, s9054, STL564430, AKOS030489916, CCG-270258, EBC-102122, OP08118, 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one, AS-78048, CS-0008812, Q15425291, 4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-6-METHOXY-2-(4-METHOXYPHENYL)-, 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-|A-L-mannopyranosyl)-|A-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-, 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-ss-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-, 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-ss-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-; Pectolinarin (6CI,7CI); Pectolinaroside (8CI); 7-[[6-O-(6-Deoxy-a-L-mannopyranosyl)-ss-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 5-Hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside, 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chrome, 5-Hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one, 7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-6-METHOXY-2-(4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE, 7-[[6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-1-(4-methoxyphenyl)-4H-1-benzopyran-4-one, Pectolinarin (6CI,7CI),4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-I<<-L-mannopyranosyl)-EC-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-, 7-[[6-O-(6-Deoxy-I<<-L-mannopyranosyl)-EC-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, Pectolinaroside (8CI)
Theoretical properties:
molecular_formula: C29H34O15
molecular_weight: 622.6 g/mol
exact_mass: 622.18977037 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 8
heavy_atom_count: 44
topological_polar_surface_area: 223 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pectolinarin is a disaccharide derivative that consists of pectolinarigenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antioxidant, an antineoplastic agent, an anti-inflammatory agent, an apoptosis inducer and a plant metabolite. It is a dimethoxyflavone, a rutinoside, a monohydroxyflavanone, a glycosyloxyflavone and a disaccharide derivative. It is functionally related to a pectolinarigenin.
chebi: A disaccharide derivative that consists of  pectolinarigenin substituted by a 6-<em>O</em>-(6-deoxy-α-<small>L</small>-mannopyranosyl)-β-<small>D</small>-glucopyranosyl moiety at position 7 via a glycosidic linkage.
chembl: PECTOLINARIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pectolinarin is a Cirsium isolate with anti-inflammatory activity and similar in chemical structure to linarin.