Eupatorin

C₁₈H₁₆O₇CAS 855-96-9344.32 g/mol

Open in Covalent MOL file

Ether Phenol

Properties

Molecular formula: C₁₈H₁₆O₇
Molar mass: 344.32 g/mol
Exact mass: 344.0896 Da
Melting point: 190–193 °C
logP: 2.90Crippen estimate
Polar surface area: 98.4 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 4

Hazards

Danger

H301 Toxic if swallowed82.6% of notifiers
H315 Causes skin irritation10.9% of notifiers
H319 Causes serious eye irritation10.9% of notifiers
H335 May cause respiratory irritation10.9% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

855-96-9

SMILES

COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O

InChIKey

KLAOKWJLUQKWIF-UHFFFAOYSA-N

InChI

InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3

Weigh it out

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

Names and synonyms

9 names

4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-
Flavone, 3′,5-dihydroxy-4′,6,7-trimethoxy-
5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one
Eupatorine
3′,5-Dihydroxy-4′,6,7-trimethoxyflavone
6-Methoxyluteolin 4′,7-dimethyl ether
NSC 106402
5,3′-Dihydroxy-6,7,4′-trimethoxyflavone
E 4660

Work with Eupatorin

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

Jaceosidin18085-97-775 % similar Nepetin520-11-674 % similar Mosloflavone740-33-074 % similar Diosmetin520-34-369 % similar 3′-Hydroxy-4′,5,6,7,8-pentamethoxyflavone112448-39-267 % similar Casticin479-91-467 % similar Hispidulin1447-88-766 % similar Pectolinarigenin520-12-766 % similar

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

Same formula

Usnic acid125-46-2 Nevadensin152743-19-6 Eupatilin22368-21-4 Pachypodol33708-72-4 Obtusin70588-05-5 (R)-Usnic acid7562-61-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook