Pectolinarin

Synopsis, Chemistry

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Also known as: 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, 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-chromen-7-yl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside, 4h-1-benzopyran-4-one, 7-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-

Molecular Formula

C₂₉H₃₄O₁₅

Molecular Weight

622.6 g/mol

InChI Key

DUXQKCCELUKXOE-CBBZIXHGSA-N

FDA UNII

BY44L9O1RR

pectolinarin is a natural product found in Kickxia elatine, Scoparia dulcis, and other organisms with data available.

1 2D Structure

Pectolinarin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1

2.1.3 InChI Key

DUXQKCCELUKXOE-CBBZIXHGSA-N

2.1.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O

2.1.5 Isomeric SMILES

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=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

BY44L9O1RR

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 7-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one

2.3.2 Depositor-Supplied Synonyms

1. 28978-02-1

2. Pectolinaroside

3. By44l9o1rr

4. 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

5. 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-chromen-7-yl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside

6. 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. 4h-1-benzopyran-4-one, 7-[[6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-

8. C29h34o15

9. Unii-by44l9o1rr

10. Pectolinarin [inci]

11. Chembl445978

12. Pectolinarigenin-7-o-rutinoside

13. Schembl14916947

14. Dtxsid70951590

15. Chebi:156327

16. Hy-n0314

17. Bdbm50046953

18. S9054

19. Stl564430

20. Zinc49823152

21. Akos030489916

22. Ccg-270258

23. 7-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one

24. As-78048

25. Cs-0008812

26. N2585

27. Q15425291

28. 4h-1-benzopyran-4-one, 7-((6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-

29. 4h-1-benzopyran-4-one, 7-[[6-o-(6-deoxy-a-l-mannopyranosyl)-ss-d-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-

30. 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-1-benzopyran-7-yl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside

31. 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-1-benzopyran-7-yl 6-o-(6-deoxyhexopyranosyl)hexopyranoside

32. 7-((6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₄O₁₅
Molecular Weight	622.6 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	8
Exact Mass	622.18977037 g/mol
Monoisotopic Mass	622.18977037 g/mol
Topological Polar Surface Area	223 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1000
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1