chempirical

Tectoridin

C22H22O11CAS 611-40-5462.41 g/mol

Open in Covalent MOL file
OOOHOHOOHOHOOHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C22H22O11
Molar mass
462.41 g/mol
Exact mass
462.1162 Da
Melting point
258 °C
logP
0.06Crippen estimate
Polar surface area
179.3 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
5
Stereocentres
S, R, S, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
611-40-5
SMILES
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChIKey
CNOURESJATUGPN-UDEBZQQRSA-N
InChI
InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-
  • 7-(β-D-Glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
  • Shekanin
  • Tectorigenin 7-O-β-D-glucopyranoside

Work with Tectoridin

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

Iristectorin A37744-61-983 % similar Iristectorigenin A 7-glucoside94396-09-583 % similar Tectorigenin 7-O-xylosylglucoside231288-19-079 % similar Iridin491-74-779 % similar Glycitin40246-10-473 % similar Genistin529-59-966 % similar Sophoricoside152-95-462 % similar Daidzin552-66-961 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Homoplantaginin17680-84-1 7-O-Beta-D-glucopyranoside19993-32-9 Diosmetin 7-O-β-D-glucoside20126-59-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia