Nepitrin

C22H22O12CAS 569-90-4478.41 g/mol

Open in Covalent MOL file
OOOOHOHOHOHOOHOHOHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C22H22O12
Molar mass
478.41 g/mol
Exact mass
478.1111 Da
Melting point
252–256 °C
logP
-0.24Crippen estimate
Polar surface area
199.5 Ų
H-bond donors / acceptors
7 / 12
Rotatable bonds
5
Stereocentres
S, R, S, S, 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
569-90-4
SMILES
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey
DMXHXBGUNHLMQO-IWLDQSELSA-N
InChI
InChI=1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1

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Names and synonyms

13 names · show all
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-5-hydroxy-6-methoxy-
  • Flavone, 3′,4′,5,7-tetrahydroxy-6-methoxy-, 7-β-D-glucopyranoside
  • 2-(3,4-Dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-5-hydroxy-6-methoxy-4H-1-benzopyran-4-one
  • 6-Methoxyluteolin 7-glucoside
  • 6-Methoxyluteolin 7-O-glucoside
  • Nepetin 7-O-β-D-glucoside
  • Nepetin 7-O-β-D-glucopyranoside
  • Eupafolin 7-O-β-glucoside
  • Eupafolin 7-O-β-D-glucopyranoside
  • Eupafolin 7-β-glucoside
  • Nepetrin
  • Nepetin 7-O-glucoside
  • Nepetin-7-glucoside

Work with Nepitrin

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

Homoplantaginin17680-84-184 % similar Galuteolin20344-46-174 % similar Cynaroside5373-11-569 % similar 7-O-Beta-D-glucopyranoside19993-32-968 % similar Diosmetin 7-O-β-D-glucoside20126-59-468 % similar Isoorientin4261-42-166 % similar Luteolin 4′-O-glucoside6920-38-366 % similar Pectolinarin28978-02-164 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isorhamnetin 3-O-glucoside5041-82-7 Cacticin6743-92-6

Elsewhere

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