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Also known as: 61303-13-7, Isoverbascoside, 588ljk42ap, [(2r,3r,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate, Nsc-729649, Isoacetoside

Molecular Formula

C₂₉H₃₆O₁₅

Molecular Weight

624.6 g/mol

InChI Key

FNMHEHXNBNCPCI-QEOJJFGVSA-N

FDA UNII

588LJK42AP

isoacteoside is a natural product found in Plantago australis, Paulownia coreana, and other organisms with data available.

1 2D Structure

Isoacteoside

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

2.1.2 InChI

InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1

2.1.3 InChI Key

FNMHEHXNBNCPCI-QEOJJFGVSA-N

2.1.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O

2.1.5 Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

588LJK42AP

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Isoacetoside

2. Isoverbascoside

2.3.2 Depositor-Supplied Synonyms

1. 61303-13-7

2. Isoverbascoside

3. 588ljk42ap

4. [(2r,3r,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

5. Nsc-729649

6. Isoacetoside

7. Unii-588ljk42ap

8. Iso-acteoside

9. Acteoside Isomer

10. Verbascoside,(s)

11. [(2r,3r,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

12. Chembl504873

13. Chebi:192072

14. Dtxsid501317837

15. Hy-n0022

16. Bdbm50386896

17. Mfcd06798947

18. Nsc729649

19. S9128

20. Zinc49898792

21. Akos037514697

22. Ccg-270268

23. Nsc 729649

24. 303i137

25. Q-100709

26. Q27261572

27. ((2r,3r,4s,5r,6r)-6-(3,4-dihydroxyphenethoxy)-3,5-dihydroxy-4-(((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2-yl)methyl (e)-3-(3,4-dihydroxyphenyl)acrylate

28. (e)-((2r,3r,4s,5r,6r)-6-(3,4-dihydroxyphenethoxy)-3,5-dihydroxy-4-((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yloxy)tetrahydro-2h-pyran-2-yl)methyl 3-(3,4-dihydroxyphenyl)acrylate

29. .beta.-d-glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-o-(6-deoxy-.alpha.-l-mannopyranosyl)-, 6-((2e)-3-(3,4-dihydroxyphenyl)-2-propenoate)

30. .beta.-d-glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-o-(6-deoxy-.alpha.-l-mannopyranosyl)-6-o-[(2e)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-

31. 1-o-[2-(3,4-dihydroxyphenyl)ethyl]-3-o-(3alpha,4alpha,5beta-trihydroxy-6alpha-methyltetrahydro-2h-pyran-2beta-yl)-6-o-[3-(3,4-dihydroxyphenyl)acryloyl]-beta-d-glucopyranose

32. 2-(3',4'-dihydroxyphenyl)ethyl 6-o-caffeoyl-3-o-(alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside

33. Beta-d-glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-o-(6-deoxy-alpha-l-mannopyranosyl)-, 6-(3-(3,4-dihydroxyphenyl)-2-propenoate), (e)-

2.4 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₆O₁₅
Molecular Weight	624.6 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	11
Exact Mass	624.20542044 g/mol
Monoisotopic Mass	624.20542044 g/mol
Topological Polar Surface Area	245 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	936
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1