Molecule

Caissarine A

AlkaPlorer ID: AK000144

Synonym: None

IUPAC Name: (5R,6S)-7,9-dibromo-N-[4-(diaminomethylideneamino)-2-hydroxybutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

Structure

SMILES: COC1=C([C@H]([C@@]2(CC(=NO2)C(=O)NCC(CCN=C(N)N)O)C=C1Br)O)Br

InChI: InChI=1S/C15H21Br2N5O5/c1-26-11-8(16)4-15(12(24)10(11)17)5-9(22-27-15)13(25)21-6-7(23)2-3-20-14(18)19/h4,7,12,23-24H,2-3,5-6H2,1H3,(H,21,25)(H4,18,19,20)/t7?,12-,15+/m1/s1

InChIKey: RXBVKUAAUFHYBW-APWBMBHSSA-N

Reference

Two Unprecedented Dibromotyrosine-Derived Alkaloids from the Brazilian Endemic Marine Sponge Aplysina caissara

PubChem CID: 11103235

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aplysina caissara	Aplysina	Aplysinidae	Verongiida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 511.17100000000005

TPSA？: 164.77999999999997

MolLogP？: -0.4516999999999988

Number of H-Donors: 5

Number of H-Acceptors: 7

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi