Neurolenin B

Compound Structure:

Synonyms:

[(3aS,4S,5R,6S,8Z,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate

Compound ID:

NMPC-1308

PubChem ID:

49799795

Molecular Formula:

C22H30O8

Canonical SMILES:

CC1CC2C(C(C(C(C(=O)C=C1)(C)O)OC(=O)C)OC(=O)CC(C)C)C(=C)C(=O)O2

InChIKey:

UVRIFAYGSSDVER-MBZNIOTRSA-N

About the compound:

Neurolenin B is a germacranolide isolated from Neurolaenalobata and Austroeupatoriuminulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide, an acetate ester and a tertiary alpha-hydroxy ketone. It is functionally related to an isovaleric acid.

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	422.5 g/mol
XLogP3-AA	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	422.19406791 g/mol
Monoisotopic Mass	422.19406791 g/mol
Topological Polar Surface Area	116Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	767
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Source: PubChem

Source Species:

Calliandra portoricensis

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