Baculiferin E
AlkaPlorer ID: AK078057
Synonym: None
IUPAC Name: [5-[14-(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-5-sulfooxy-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(OS(=O)(=O)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/C40H27NO17S2/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(49)23-14-29(47)28(46)13-21(23)35(37)36-22-16-32(58-60(54,55)56)30(48)15-24(22)40(50)34(38(36)41)19-4-8-26(44)31(12-19)57-59(51,52)53/h1-8,11-16,42-48H,9-10H2,(H,51,52,53)(H,54,55,56)
InChIKey: LHQVHLIWFWVLEH-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Iotrochota baculifera | Iotrochota | Iotrochotidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 857.7800000000001
TPSA？: 307.88
MolLogP？: 3.1578000000000026
Number of H-Donors: 9
Number of H-Acceptors: 16
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 | 991.5 | 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 | 2.7 | ug.mL-1 | 10.1016/j.bmc.2010.06.052 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | IC50 | 4.6 | ug.mL-1 | 10.1016/j.bmc.2010.06.052 |
| None | Unchecked | RU | 108.7 | pg/mm2 | 10.1016/j.bmc.2010.06.052 |
| None | Unchecked | RU | 361.9 | pg/mm2 | 10.1016/j.bmc.2010.06.052 |