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jorunnamycin C

AlkaPlorer ID: AK072939

Synonym: '', 'Jorunnamycin C'

IUPAC Name: [(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl propanoate

Structure

SMILES: CCC(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O

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InChI: InChI=1S/C29H31N3O8/c1-7-20(33)40-11-19-21-14(24(34)12(2)28(38-5)26(21)36)9-17-23-22-15(25(35)13(3)29(39-6)27(22)37)8-16(31(23)4)18(10-30)32(17)19/h16-19,23H,7-9,11H2,1-6H3/t16-,17-,18-,19-,23-/m0/s1

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InChIKey: HCGWVXFEHZVFMD-QUVRYOLLSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Jorunna funebris Jorunna Discodorididae Nudibranchia Gastropoda Mollusca Metazoa Eukaryota

Properties Information

Molecule Weight: 549.5800000000004

TPSA？: 143.31000000000003

MolLogP？: 1.0985800000000006

Number of H-Donors: 0

Number of H-Acceptors: 11

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens DU-145 IC50 0.32 nM 10.1016/j.ejmech.2020.113092
Homo sapiens HCT-116 IC50 1.5 nM 10.1016/j.ejmech.2020.113092
Homo sapiens HCT-116 IC50 11.0 nM 10.1016/j.bmc.2009.05.009
Homo sapiens HCT-116 IC50 27.3 nM 10.1016/j.ejmech.2020.113092
Homo sapiens MDA-MB-435 IC50 4.2 nM 10.1016/j.bmc.2009.05.009
Homo sapiens MDA-MB-435 IC50 16.3 nM 10.1016/j.ejmech.2020.113092
Homo sapiens QG-56 Activity nan None 10.1016/j.bmc.2009.05.009
Homo sapiens QG-56 IC50 2.8 nM 10.1016/j.ejmech.2020.113092

Metabolism Information