Secoemestrin D
AlkaPlorer ID: AK074804
Synonym: None
IUPAC Name: [(1R,8S,9S,12R)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl] 3-hydroxy-4-methoxybenzoate
Structure
SMILES: COC1=CC=C(C(=O)O[C@H]2C=COC=C3C[C@]45SSSS[C@](CC6=CC=C(O)C=C6)(C(=O)N4[C@@H]32)N(C)C5=O)C=C1O
InChI: InChI=1S/C27H24N2O8S4/c1-28-24(33)27-13-17-14-36-10-9-21(37-23(32)16-5-8-20(35-2)19(31)11-16)22(17)29(27)25(34)26(28,38-40-41-39-27)12-15-3-6-18(30)7-4-15/h3-11,14,21-22,30-31H,12-13H2,1-2H3/t21-,22-,26+,27+/m0/s1
InChIKey: ONXASDRNDFVLMR-DOQQYFFYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| fungal endophyte | None | None | None | None | None | Fungi | Eukaryota |
| Podospora australis | Podospora | Podosporaceae | Sordariales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 632.7630000000001
TPSA？: 125.84
MolLogP？: 4.459200000000006
Number of H-Donors: 2
Number of H-Acceptors: 12
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Cryptococcus neoformans | Cryptococcus neoformans | Activity | nan | None | 10.1021/acs.jnatprod.6b00498 |
| Homo sapiens | MCF7 | IC50 | 140.0 | nM | 10.1021/np400762k |
| Homo sapiens | MDA-MB-231 | IC50 | 60.0 | nM | 10.1021/np400762k |
| Homo sapiens | NCI-H460 | IC50 | 150.0 | nM | 10.1021/np400762k |
| Homo sapiens | SF-268 | IC50 | 60.0 | nM | 10.1021/np400762k |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | Activity | nan | None | 10.1021/acs.jnatprod.6b00498 |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1021/acs.jnatprod.6b00498 |
| None | ADMET | IC50 | 240.0 | nM | 10.1021/np400762k |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/acs.jnatprod.6b00498 |
| None | NON-PROTEIN TARGET | IC50 | 100.0 | nM | 10.1021/np400762k |
| None | NON-PROTEIN TARGET | IC50 | 170.0 | nM | 10.1021/np400762k |