Molecule

Brocazine G

AlkaPlorer ID: AK068244

Synonym: None

IUPAC Name: (1R,4S,5S,11R,14S,15S,18S,19S)-5,15,18-trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,8,16-triene-2,12-dione

Structure

SMILES: O=C1N2[C@H]3C(=CC=C[C@@H]3O)C[C@]23SS[C@]12C[C@H]1[C@@H]([C@@H](O)C=C[C@@H]1O)N2C3=O

InChI: InChI=1S/C18H18N2O5S2/c21-10-4-5-12(23)14-9(10)7-18-16(25)19-13-8(2-1-3-11(13)22)6-17(19,26-27-18)15(24)20(14)18/h1-5,9-14,21-23H,6-7H2/t9-,10+,11+,12+,13+,14+,17-,18-/m1/s1

InChIKey: QQJSAUCLZJFHSB-ZOSOKUFGSA-N

Reference

Three Diketopiperazine Alkaloids with Spirocyclic Skeletons and One Bisthiodiketopiperazine Derivative from the Mangrove-Derived Endophytic Fungus <i>Penicillium brocae</i> MA-231

PubChem CID: 139584597

LOTUS: LTS0210749

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NPAtlas: NPA005375

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Penicillium brocae	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 406.485

TPSA？: 101.31

MolLogP？: -0.2457000000000003

Number of H-Donors: 3

Number of H-Acceptors: 7

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A2780	IC50	664.0	nM	10.1016/j.ejmech.2018.07.015
Homo sapiens	A2780cisR	IC50	661.0	nM	10.1016/j.ejmech.2018.07.015