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54999-07-4

54999-07-4 structural image
Product Name: ERGOLIDE
Formula: C17H22O5
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COMPUTED DESCRIPTORS

Molecular Weight 306.4 g/mol
XLogP3 1.7
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 2
Exact Mass 306.14672380 g/mol
Monoisotopic Mass 306.14672380 g/mol
Topological Polar Surface Area 69.7 Ų
Heavy Atom Count 22
Formal Charge 0
Complexity 565
Isotope Atom Count 0
Defined Atom Stereocenter Count 6
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Ergolide is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetyloxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent, a plant metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is a gamma-lactone, a cyclic ketone, an acetate ester, an organic heterotricyclic compound and a sesquiterpene lactone.