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name Structure Reference Source Properties Activities Metabolism

7,9-dibromo-N-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide

AlkaPlorer ID: AK083139

Synonym: None

IUPAC Name: (5S,6R)-7,9-dibromo-N-[5-[[(5S,6R,7R)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]pentyl]-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)NCCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(=O)[C@H](Br)[C@@H]3O)C1)=NO2

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InChI: InChI=1S/C24H26Br4N4O8/c1-38-18-12(26)8-24(20(35)16(18)28)10-14(32-40-24)22(37)30-6-4-2-3-5-29-21(36)13-9-23(39-31-13)7-11(25)17(33)15(27)19(23)34/h7-8,15,19-20,34-35H,2-6,9-10H2,1H3,(H,29,36)(H,30,37)/t15-,19-,20-,23+,24+/m0/s1

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InChIKey: KCVKPVRAUSPLPZ-MMMKZMAHSA-N

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Source

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

Properties Information

Molecule Weight: 818.1080000000003

TPSA？: 168.13999999999996

MolLogP？: 2.3114

Number of H-Donors: 4

Number of H-Acceptors: 10

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 GI50 5400.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens A549 LC50 11200.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens A549 TGI 8700.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens HT-29 GI50 4800.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens HT-29 LC50 5400.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens HT-29 TGI 5000.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens MDA-MB-231 GI50 3500.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens MDA-MB-231 LC50 6700.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens MDA-MB-231 TGI 4900.0 nM 10.1016/j.bmc.2007.05.014

Metabolism Information