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name Structure Reference Source Properties Activities Metabolism

150417-69-9

AlkaPlorer ID: AK024940

Synonym: '', 'Aplysinamisine III'

IUPAC Name: (5S,6R)-N-[3-[4-(2-acetamido-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

Structure

SMILES: COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCOC1=C(Br)C=C(C(O)CN=C(C)O)C=C1Br)=NO2

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InChI: InChI=1S/C23H25Br4N3O7/c1-11(31)29-10-17(32)12-6-13(24)19(14(25)7-12)36-5-3-4-28-22(34)16-9-23(37-30-16)8-15(26)20(35-2)18(27)21(23)33/h6-8,17,21,32-33H,3-5,9-10H2,1-2H3,(H,28,34)(H,29,31)/t17?,21-,23+/m0/s1

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InChIKey: WGLJDQYUOYCSPY-GCXSUNMLSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Aplysina cauliformis Aplysina Aplysinidae Verongiida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 775.0830000000001

TPSA？: 142.20000000000002

MolLogP？: 4.527800000000004

Number of H-Donors: 4

Number of H-Acceptors: 8

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Escherichia coli Escherichia coli Activity nan None 10.1021/np50096a014
Homo sapiens 786-0 GI50 10000.0 nM None
Homo sapiens A498 GI50 10000.0 nM None
Homo sapiens A549 GI50 10000.0 nM None
Homo sapiens ACHN GI50 10000.0 nM None
Homo sapiens BT-549 GI50 2792.54 nM None
Homo sapiens CAKI-1 GI50 10000.0 nM None
Homo sapiens CCRF-CEM GI50 10000.0 nM None
Homo sapiens CCRF-CEM IC50 6.0 ug.mL-1 10.1021/np50096a014
Homo sapiens COLO 205 GI50 10000.0 nM None
Homo sapiens DU-145 GI50 10000.0 nM None
Homo sapiens HCC 2998 GI50 10000.0 nM None
Homo sapiens HCT-116 GI50 10000.0 nM None
Homo sapiens HCT-116 IC50 10.0 ug.mL-1 10.1021/np50096a014
Homo sapiens HCT-15 GI50 10000.0 nM None
Homo sapiens HL-60 GI50 2192.8 nM None
Homo sapiens HOP-62 GI50 10000.0 nM None
Homo sapiens Hs-578T GI50 10000.0 nM None
Homo sapiens HT-29 GI50 10000.0 nM None
Homo sapiens IGROV-1 GI50 10000.0 nM None
Homo sapiens K562 GI50 2243.88 nM None
Homo sapiens KM12 GI50 10000.0 nM None
Homo sapiens LOX IMVI GI50 10000.0 nM None
Homo sapiens M14 GI50 8729.71 nM None
Homo sapiens Malme-3M GI50 6025.6 nM None
Homo sapiens MCF7 GI50 6180.16 nM None
Homo sapiens MCF7 IC50 30.0 ug.mL-1 10.1021/np50096a014
Homo sapiens MDA-MB-231 GI50 10000.0 nM None
Homo sapiens MDA-MB-435 GI50 2182.73 nM None
Homo sapiens MDA-N GI50 2108.63 nM None
Homo sapiens MOLT-4 GI50 7726.81 nM None
Homo sapiens NCI/ADR-RES GI50 10000.0 nM None
Homo sapiens NCI-H226 GI50 10000.0 nM None
Homo sapiens NCI-H23 GI50 10000.0 nM None
Homo sapiens NCI-H322M GI50 10000.0 nM None
Homo sapiens NCI-H460 GI50 10000.0 nM None
Homo sapiens NCI-H522 GI50 4168.69 nM None
Homo sapiens OVCAR-3 GI50 10000.0 nM None
Homo sapiens OVCAR-4 GI50 10000.0 nM None
Homo sapiens OVCAR-5 GI50 10000.0 nM None
Homo sapiens OVCAR-8 GI50 10000.0 nM None
Homo sapiens PC-3 GI50 10000.0 nM None
Homo sapiens RPMI-8226 GI50 10000.0 nM None
Homo sapiens RXF 393 GI50 10000.0 nM None
Homo sapiens SF-268 GI50 10000.0 nM None
Homo sapiens SF-295 GI50 10000.0 nM None
Homo sapiens SF-539 GI50 10000.0 nM None
Homo sapiens SK-MEL-2 GI50 8790.23 nM None
Homo sapiens SK-MEL-28 GI50 10000.0 nM None
Homo sapiens SK-MEL-5 GI50 4864.07 nM None
Homo sapiens SK-OV-3 GI50 10000.0 nM None
Homo sapiens SN12C GI50 10000.0 nM None
Homo sapiens SNB-19 GI50 10000.0 nM None
Homo sapiens SNB-75 GI50 2792.54 nM None
Homo sapiens SR GI50 5.176 nM None
Homo sapiens SW-620 GI50 10000.0 nM None
Homo sapiens T47D GI50 10000.0 nM None
Homo sapiens TK-10 GI50 10000.0 nM None
Homo sapiens U-251 GI50 10000.0 nM None
Homo sapiens UACC-257 GI50 10000.0 nM None
Homo sapiens UACC-62 GI50 10000.0 nM None
Homo sapiens UO-31 GI50 10000.0 nM None
Pseudomonas aeruginosa Pseudomonas aeruginosa Activity nan None 10.1021/np50096a014
Staphylococcus aureus Staphylococcus aureus Activity nan None 10.1021/np50096a014

Metabolism Information