Baculiferin B
AlkaPlorer ID: AK096873
Synonym: None
IUPAC Name: [5-[14-(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3,5,7,10,13,16,18,20-nonaen-10-yl]-2-hydroxyphenyl] hydrogen sulfate
Structure
SMILES: O=C1C(C2=CC=C(O)C(O)=C2)=C2C(=C3C4=CC(O)=C(O)C=C4C(=O)C(C4=CC=C(O)C(OS(=O)(=O)O)=C4)=C3N2CCC2=CC=C(O)C=C2)C2=CC(O)=C(O)C=C12
InChI: InChI=1S/C40H27NO14S/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(50)23-15-30(48)28(46)13-21(23)35(37)36-22-14-29(47)31(49)16-24(22)40(51)34(38(36)41)19-4-8-26(44)32(12-19)55-56(52,53)54/h1-8,11-16,42-49H,9-10H2,(H,52,53,54)
InChIKey: RSCDHCTUBRPIPB-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Iotrochota baculifera | Iotrochota | Iotrochotidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 777.716
TPSA？: 264.50999999999993
MolLogP？: 3.681800000000004
Number of H-Donors: 9
Number of H-Acceptors: 14
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | MIC | 12.5 | ug.mL-1 | 10.1016/j.bmc.2010.06.052 |
| Candida albicans | Candida albicans | MIC | 50.0 | ug.mL-1 | 10.1016/j.bmc.2010.06.052 |
| Homo sapiens | A2780 | Activity | nan | None | 10.1016/j.bmc.2010.06.052 |
| Homo sapiens | A549 | Activity | nan | None | 10.1016/j.bmc.2010.06.052 |
| Homo sapiens | Bel-7402 | Activity | nan | None | 10.1016/j.bmc.2010.06.052 |
| Homo sapiens | BGC-823 | Activity | nan | None | 10.1016/j.bmc.2010.06.052 |
| Homo sapiens | DNA dC->dU-editing enzyme APOBEC-3G | RU | 89.7 | pg/mm2 | 10.1016/j.bmc.2010.06.052 |
| Homo sapiens | HCT-8 | Activity | nan | None | 10.1016/j.bmc.2010.06.052 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | Activity | nan | None | 10.1016/j.bmc.2010.06.052 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | IC50 | 1.3 | ug.mL-1 | 10.1016/j.bmc.2010.06.052 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | IC50 | 2.2 | ug.mL-1 | 10.1016/j.bmc.2010.06.052 |
| None | Unchecked | RU | 12.9 | pg/mm2 | 10.1016/j.bmc.2010.06.052 |
| None | Unchecked | RU | 152.4 | pg/mm2 | 10.1016/j.bmc.2010.06.052 |