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26166-39-2

26166-39-2 structural image
Product Name: ascochlorin
Formula: C23H29ClO4
Synonyms: 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde;Antibiotics LL-Z 1272g;Ilicicolin D;NSC 287492
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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-).