Neodiosmin

C28H32O15CAS 38665-01-9608.55 g/mol

Open in Covalent MOL file
OOOHOOOHOHOHOOOHHOHOOHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C28H32O15
Molar mass
608.55 g/mol
Exact mass
608.1741 Da
logP
-1.09Crippen estimate
Polar surface area
238.2 Ų
H-bond donors / acceptors
8 / 15
Rotatable bonds
7
Stereocentres
S, R, S, S, R, S, S, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
38665-01-9
SMILES
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1O
InChIKey
VCCNKWWXYVWTLT-CYZBKYQRSA-N
InChI
InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-
  • 7-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
  • Diosmetin-7-neohesperidoside
  • 4′,5-Dihydroxylflavanone-7-O-α-L-rhamnosyl (1→2)-β-D-glucopyranoside

Work with Neodiosmin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Fortunellin20633-93-686 % similar Veronicastroside25694-72-886 % similar Diosmetin 7-O-β-D-glucoside20126-59-482 % similar Rhoifolin17306-46-682 % similar Apigenin 7-O-(2G-rhamnosyl)gentiobioside174284-20-978 % similar 7-O-Beta-D-glucopyranoside19993-32-973 % similar Ligustroflavone260413-62-572 % similar Tilianin4291-60-569 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diosmin520-27-4 Spinosin72063-39-9

Elsewhere

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