Molecule

Bastadin 21

AlkaPlorer ID: AK048747

Synonym: ''

IUPAC Name: 16,21,32-tribromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione

Structure

SMILES: O=C1NCCC2=CC=C(OC3=CC(=CC=C3O)CCNC(=O)C(=NO)CC3=CC(=C(O)C(Br)=C3)OC3=CC=C(C=C3Br)CC1=NO)C(Br)=C2

InChI: InChI=1S/C34H29Br3N4O8/c35-22-11-18-2-5-28(22)48-30-16-19(1-4-27(30)42)8-10-39-34(45)26(41-47)15-21-13-24(37)32(43)31(17-21)49-29-6-3-20(12-23(29)36)14-25(40-46)33(44)38-9-7-18/h1-6,11-13,16-17,42-43,46-47H,7-10,14-15H2,(H,38,44)(H,39,45)

InChIKey: TUYUXKVFCXANLL-UHFFFAOYSA-N

Reference

Bastadin 21, a Novel Isobastarane Metabolite from the Great Barrier Reef Marine Sponge Ianthella quadrangulata

PubChem CID: 78408259

CAS: 437762-27-1

LOTUS: LTS0018898

NPASS: NPC75973

COCONUT: CNP0303174

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Chromolaena collina	Chromolaena	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Zanthoxylum brachyacanthum	Zanthoxylum	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Tribulus terrestris	Tribulus	Zygophyllaceae	Zygophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Melicope subunifoliolata	Melicope	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ormosia macrocalyx	Ormosia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 861.338

TPSA？: 182.3

MolLogP？: 6.746500000000005

Number of H-Donors: 6

Number of H-Acceptors: 10

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi