Molecule

A80915D

AlkaPlorer ID: AK322160

Synonym: None

IUPAC Name: (3R,4aR,10aS)-3,4a-dichloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-9-diazo-6-hydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,8,10-trione

Structure

SMILES: CC1=C(O)C2=C(C(=O)[C@]3(C[C@H]4C(C)(C)[C@@H](Cl)CC[C@]4(C)O)OC(C)(C)[C@H](Cl)C[C@]3(Cl)C2=O)C(=[N+]=[N-])C1=O

InChI: InChI=1S/C26H31Cl3N2O6/c1-11-18(32)16-15(17(31-30)19(11)33)21(35)26(9-12-22(2,3)13(27)7-8-24(12,6)36)25(29,20(16)34)10-14(28)23(4,5)37-26/h12-14,32,36H,7-10H2,1-6H3/t12-,13-,14+,24-,25-,26-/m0/s1

InChIKey: DTXSUAICQAUGGW-GIXVMFRNSA-N

Reference

A80915, a new antibiotic complex produced by Streptomyces aculeolatus. Discovery, taxonomy, fermentation, isolation, characterization, and antibacterial evaluation.

PubChem CID: 136249370

LOTUS: LTS0185662

NPASS: NPC471692

{

NPAtlas: NPA004191

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Streptomyces aculeolatus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria

Properties Information

Molecule Weight: 573.9010000000002

TPSA？: 137.3

MolLogP？: 4.227700000000004

Number of H-Donors: 2

Number of H-Acceptors: 6

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	HCT-116	IC50	1000.0	nM	10.1021/np400466j