jorunnamycin B
AlkaPlorer ID: AK085187
Synonym: None
IUPAC Name: (1R,2S,10R,12R,13R)-16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile
Structure
SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@H](CO)N1[C@@H](C#N)[C@@H]3C(=O)C4=C(O)C(C)=C(OC)C(O)=C4[C@H]([C@@H]1C2)N3C
InChI: InChI=1S/C26H27N3O8/c1-9-20(31)11-6-12-18-16-17(21(32)10(2)26(37-5)24(16)35)22(33)19(28(18)3)13(7-27)29(12)14(8-30)15(11)23(34)25(9)36-4/h12-14,18-19,30,32,35H,6,8H2,1-5H3/t12-,13-,14-,18-,19+/m0/s1
InChIKey: ZESCKBPJMPLWEU-PRRIXCOJSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Jorunna funebris | Jorunna | Discodorididae | Nudibranchia | Gastropoda | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 509.5150000000003
TPSA？: 160.63
MolLogP？: 0.6623999999999994
Number of H-Donors: 3
Number of H-Acceptors: 11
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | DU-145 | IC50 | 448.0 | nM | 10.1016/j.ejmech.2020.113092 |
| Homo sapiens | HCT-116 | IC50 | 448.0 | nM | 10.1016/j.ejmech.2020.113092 |
| Homo sapiens | QG-56 | IC50 | 448.0 | nM | 10.1016/j.ejmech.2020.113092 |