112514-43-9
AlkaPlorer ID: AK021941
Synonym: '', 'Bisaprasin'
IUPAC Name: N-[2-[2-[[3-[3-bromo-5-[3-bromo-5-[3-[2-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
Structure
SMILES: O=C(NCCSSCCNC(=O)C(CC1=CC(Br)=C(O)C(C2=CC(CC(=NO)C(=O)NCCSSCCNC(=O)C(CC3=CC=C(O)C(Br)=C3)=NO)=CC(Br)=C2O)=C1)=NO)C(CC1=CC=C(O)C(Br)=C1)=NO
InChI: InChI=1S/C44H46Br4N8O12S4/c45-29-15-23(1-3-37(29)57)19-33(53-65)41(61)49-5-9-69-71-11-7-51-43(63)35(55-67)21-25-13-27(39(59)31(47)17-25)28-14-26(18-32(48)40(28)60)22-36(56-68)44(64)52-8-12-72-70-10-6-50-42(62)34(54-66)20-24-2-4-38(58)30(46)16-24/h1-4,13-18,57-60,65-68H,5-12,19-22H2,(H,49,61)(H,50,62)(H,51,63)(H,52,64)
InChIKey: VVFUCWCIWIOTJW-UHFFFAOYSA-N
Reference
New Bromotyrosine Metabolites from the Sponge Aplysinella rhax
PubChem CID: 73811742
CAS: 112514-43-9
LOTUS: LTS0085996
COCONUT: CNP0129895
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aplysinella rhax | Aplysinella | Aplysinellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1326.78
TPSA？: 327.68000000000006
MolLogP？: 7.344800000000009
Number of H-Donors: 12
Number of H-Acceptors: 20
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|