26166-39-2
COMPUTED DESCRIPTORS
Molecular Weight | 404.9 g/mol |
---|---|
XLogP3 | 6.2 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 4 |
Rotatable Bond Count | 5 |
Exact Mass | 404.1754371 g/mol |
Monoisotopic Mass | 404.1754371 g/mol |
Topological Polar Surface Area | 74.6 Ų |
Heavy Atom Count | 28 |
Formal Charge | 0 |
Complexity | 643 |
Isotope Atom Count | 0 |
Defined Atom Stereocenter Count | 3 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 2 |
Undefined Bond Stereocenter Count | 0 |
Covalently-Bonded Unit Count | 1 |
Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Ascochlorin is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a (1E,3E)-3-methyl-1-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-1,3-dien-5-yl group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by several fungi including Ascochyta viciae. It exhibits anticancer, antifungal and antiprotozoal activities. It has a role as an antineoplastic agent, a fungal metabolite, an antifungal agent, an antiprotozoal drug and an angiogenesis inhibitor. It is a dihydroxybenzaldehyde, a member of monochlorobenzenes, an olefinic compound, a member of resorcinols, a meroterpenoid, a sesquiterpenoid and a member of cyclohexanones. It is a conjugate acid of an ascochlorin(1-).