Molecule

Gymnastatin B

AlkaPlorer ID: AK013357

Synonym: None

IUPAC Name: (2E,4E,6R)-N-[(2R,3S,5R,6S,7R)-7,9-dichloro-6-hydroxy-2-methoxy-8-oxo-1-oxaspiro[4.5]dec-9-en-3-yl]-4,6-dimethyldodeca-2,4-dienamide

Structure

SMILES: CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@]2(C=C(Cl)C(=O)[C@H](Cl)[C@H]2O)O[C@H]1OC

InChI: InChI=1S/C24H35Cl2NO5/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(28)27-18-14-24(32-23(18)31-4)13-17(25)21(29)20(26)22(24)30/h10-13,15,18,20,22-23,30H,5-9,14H2,1-4H3,(H,27,28)/b11-10+,16-12+/t15-,18+,20+,22-,23-,24+/m1/s1

InChIKey: HCHKYWWJMUJBHB-NBSJDVKISA-N

Reference

Gymnastatins, novel cytotoxic metabolites produced by a fungal strain from a sponge

PubChem CID: 10719786

LOTUS: LTS0136113

SuperNatural Ⅲ: SN0121697-03

NPASS: NPC230889

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NPAtlas: NPA000350

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Gymnascella dankaliensis	Gymnascella	Gymnoascaceae	Onygenales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 488.4520000000002

TPSA？: 84.86000000000001

MolLogP？: 4.385500000000003

Number of H-Donors: 2

Number of H-Acceptors: 5

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Mus musculus	L5178Y	IC50	5800.0	nM	10.1016/j.bmc.2014.12.068