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Aplysinone B

AlkaPlorer ID: AK069302

Synonym: None

IUPAC Name: (5S,6R,7S)-7,9-dibromo-N-[5-[[(5S,6R,7S)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]pentyl]-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carboxamide

Structure

SMILES: O=C(NCCCCCNC(=O)C1=NO[C@]2(C=C(Br)C(=O)[C@@H](Br)[C@@H]2O)C1)C1=NO[C@]2(C=C(Br)C(=O)[C@@H](Br)[C@@H]2O)C1

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InChI: InChI=1S/C23H24Br4N4O8/c24-10-6-22(18(34)14(26)16(10)32)8-12(30-38-22)20(36)28-4-2-1-3-5-29-21(37)13-9-23(39-31-13)7-11(25)17(33)15(27)19(23)35/h6-7,14-15,18-19,34-35H,1-5,8-9H2,(H,28,36)(H,29,37)/t14-,15-,18+,19+,22-,23-/m1/s1

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InChIKey: XZZXVTRWUWMFQH-IXJQUZSASA-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: 804.081

TPSA？: 175.98

MolLogP？: 1.3911000000000004

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 2000.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens A549 LC50 4100.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens A549 TGI 2900.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens HT-29 GI50 1500.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens HT-29 LC50 3000.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens HT-29 TGI 2100.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens MDA-MB-231 GI50 1600.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens MDA-MB-231 LC50 3000.0 nM 10.1016/j.bmc.2007.05.014
Homo sapiens MDA-MB-231 TGI 2100.0 nM 10.1016/j.bmc.2007.05.014

Metabolism Information