Lucidinprimeveroside

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Also known as: Lucidin primeveroside, 29706-59-0, Lucidin 3-o-primeveroside, 1-hydroxy-2-(hydroxymethyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione, Lucidin 3-o-beta-primveroside, 1-hydroxy-2-(hydroxymethyl)-3-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-((((2s,3r,4s,5r)-3,4,5-trihydroxytetrahydro-2h-pyran-2-yl)oxy)methyl)tetrahydro-2h-pyran-2-yl)oxy)anthracene-9,10-dione

Molecular Formula

C₂₆H₂₈O₁₄

Molecular Weight

564.5 g/mol

InChI Key

NVKNRXOMCYTFJF-WFLOGZPDSA-N

1-hydroxy-2-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-9,10-dione is a natural product found in Rubia argyi, Rubia yunnanensis, and other organisms with data available.

1 2D Structure

Lucidinprimeveroside

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

2.1.2 InChI

InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20+,21-,22+,23-,24-,25+,26-/m1/s1

2.1.3 InChI Key

NVKNRXOMCYTFJF-WFLOGZPDSA-N

2.1.4 Canonical SMILES

C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)O)O)O)O)O)O

2.1.5 Isomeric SMILES

C1[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)C(=O)C5=CC=CC=C5C4=O)O)CO)O)O)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Lucidin 3-o-beta-primveroside

2. Lucidin 3-o-primveroside

2.2.2 Depositor-Supplied Synonyms

1. Lucidin Primeveroside

2. 29706-59-0

3. Lucidin 3-o-primeveroside

4. 1-hydroxy-2-(hydroxymethyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

5. Lucidin 3-o-beta-primveroside

6. 1-hydroxy-2-(hydroxymethyl)-3-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-((((2s,3r,4s,5r)-3,4,5-trihydroxytetrahydro-2h-pyran-2-yl)oxy)methyl)tetrahydro-2h-pyran-2-yl)oxy)anthracene-9,10-dione

7. 9,10-anthracenedione, 1-hydroxy-2-(hydroxymethyl)-3-[(6-o-beta-d-xylopyranosyl-beta-d-glucopyranosyl)oxy]-

8. Ccris 4532

9. Lucidin 3-o-primveroside

10. Lucidin Primevoroside

11. Lucidin-primeveroside

12. Chembl521217

13. Schembl23522435

14. Dtxsid40952155

15. Hy-n8022

16. Zinc42878492

17. Glucopyranoside, 4-hydroxy-3-(hydroxymethyl)-2-anthraquinonyl 6-o-beta-d- Xylopyranosyl-, Beta-d-

18. Cs-0138995

19. E88947

20. 1-hydroxy-2-(hydroxymethyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-anthracene-9,10-dione

21. 4-hydroxy-3-(hydroxymethyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-o-pentopyranosylhexopyranoside

22. Ncgc00384986-01!1-hydroxy-2-(hydroxymethyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₈O₁₄
Molecular Weight	564.5 g/mol
XLogP3	-2.1
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	6
Exact Mass	564.14790556 g/mol
Monoisotopic Mass	564.14790556 g/mol
Topological Polar Surface Area	233 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	918
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1