chempirical

Herbacetin

C15H10O7CAS 527-95-7302.24 g/mol

Open in Covalent MOL file
OOHOHOOHHOOH
Phenol

Properties

Molecular formula
C15H10O7
Molar mass
302.24 g/mol
Exact mass
302.0427 Da
Melting point
266 °C
logP
1.99Crippen estimate
Polar surface area
131.4 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
527-95-7
SMILES
O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12
InChIKey
ZDOTZEDNGNPOEW-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H

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Names and synonyms

8 names
  • 4H-1-Benzopyran-4-one, 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-
  • Flavone, 3,4′,5,7,8-pentahydroxy-
  • 3,5,7,8-Tetrahydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • 3,5,7,8,4′-Pentahydroxyflavone
  • Isoarticulatidin
  • 8-Hydroxykaempferol
  • 2-(4-Hydroxyphenyl)-3,5,7,8-tetrakis(oxidanyl)chromen-4-one
  • 3,5,7,8-Tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one

Work with Herbacetin

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

Gossypetin489-35-076 % similar Kaempferol520-18-367 % similar Rhamnocitrin569-92-658 % similar Rhodionin85571-15-957 % similar Galangin548-83-455 % similar Myricetin529-44-254 % similar Kaempferide491-54-352 % similar Quercetagetin90-18-651 % similar

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

Same formula

Quercetin117-39-5 Morin480-16-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia