chempirical

Nepetin

C16H12O7CAS 520-11-6316.27 g/mol

Open in Covalent MOL file
OHOOOHOHOHO
EtherPhenol

Properties

Molecular formula
C16H12O7
Molar mass
316.27 g/mol
Exact mass
316.0583 Da
Melting point
262–264 °C
logP
2.29Crippen estimate
Polar surface area
120.4 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
2

Identifiers

CAS number
520-11-6
SMILES
COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey
FHHSEFRSDKWJKJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3

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Names and synonyms

9 names
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-
  • 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
  • 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one
  • Flavone, 3′,4′,5,7-tetrahydroxy-6-methoxy-
  • 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one
  • Eupafolin
  • 6-Methoxyluteolin
  • 3′,4′,5,7-Tetrahydroxy-6-methoxyflavone
  • NSC 122416

Work with Nepetin

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

Jaceosidin18085-97-783 % similar Eupatilin22368-21-481 % similar Hispidulin1447-88-781 % similar Pectolinarigenin520-12-781 % similar Oroxylin A480-11-579 % similar Eupatorin855-96-974 % similar Luteolin 7-methyl ether20243-59-869 % similar Nepitrin569-90-461 % similar

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

Same formula

Isorhamnetin480-19-3 Tamarixetin603-61-2 Rhamnetin90-19-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia