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(+)-aplysinillin
A carboxamide that is putrescine in which the amino groups are substituted by (5R,9R,10S)-7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxy and (5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxy groups . It is obtained from the marine sponge Aplysinella.

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03. Biological Effects of Specific Chemicals

			biochemical uses [CHEBI:52206] (3306)

				metabolite [CHEBI:25212] (2692)

					secondary metabolite [CHEBI:26619] (2225)

(+)-aplysinillin [CHEBI:65417] (1)

05. Industrial Uses

			pharmaceutical [CHEBI:52217] (1978)

				drug [CHEBI:23888] (1930)

					antineoplastic agent [CHEBI:35610] (760)

(+)-aplysinillin [CHEBI:65417] (1)

08. Chemical Category

			main group molecular entity [CHEBI:33579] (25650)

					s-block molecular entity [CHEBI:33674] (7287)

							hydrogen molecular entity [CHEBI:33608] (6932)

								hydroxides [CHEBI:24651] (5641)

									organic hydroxy compound [CHEBI:33822] (3050)

alcohol [CHEBI:30879] (1371)

secondary alcohol [CHEBI:35681] (342)

(+)-aplysinillin [CHEBI:65417] (1)

					p-block molecular entity [CHEBI:33675] (25343)

						halogen molecular entity [CHEBI:24471] (1475)

								bromine molecular entity [CHEBI:22928] (199)

organobromine compound [CHEBI:37141] (138)

bromoketone [CHEBI:51842] (4)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

								halide [CHEBI:37578] (1402)

									organohalogen compound [CHEBI:36684] (976)

organobromine compound [CHEBI:37141] (138)

bromoketone [CHEBI:51842] (4)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

haloketone [CHEBI:51838] (7)

alpha-haloketone [CHEBI:51839] (6)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

bromoketone [CHEBI:51842] (4)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

						pnictogen molecular entity [CHEBI:33302] (10027)

								nitrogen molecular entity [CHEBI:51143] (7930)

									amide [CHEBI:32988] (1863)

primary amide [CHEBI:33256] (1586)

carboxamide [CHEBI:37622] (1381)

(+)-aplysinillin [CHEBI:65417] (1)

									organonitrogen compound [CHEBI:35352] (6705)

alkaloid [CHEBI:22315] (473)

(+)-aplysinillin [CHEBI:65417] (1)

carboxamide [CHEBI:37622] (1381)

(+)-aplysinillin [CHEBI:65417] (1)

						chalcogen molecular entity [CHEBI:33304] (15225)

								oxygen molecular entity [CHEBI:25806] (14414)

hydroxides [CHEBI:24651] (5641)

organic hydroxy compound [CHEBI:33822] (3050)

alcohol [CHEBI:30879] (1371)

secondary alcohol [CHEBI:35681] (342)

(+)-aplysinillin [CHEBI:65417] (1)

organooxygen compound [CHEBI:36963] (11352)

ether [CHEBI:25698] (876)

(+)-aplysinillin [CHEBI:65417] (1)

carbonyl compound [CHEBI:36586] (5928)

ketone [CHEBI:17087] (1288)

haloketone [CHEBI:51838] (7)

alpha-haloketone [CHEBI:51839] (6)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

bromoketone [CHEBI:51842] (4)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

carboxamide [CHEBI:37622] (1381)

(+)-aplysinillin [CHEBI:65417] (1)

								organochalcogen compound [CHEBI:36962] (11874)

									organooxygen compound [CHEBI:36963] (11352)

ether [CHEBI:25698] (876)

(+)-aplysinillin [CHEBI:65417] (1)

carbonyl compound [CHEBI:36586] (5928)

ketone [CHEBI:17087] (1288)

haloketone [CHEBI:51838] (7)

alpha-haloketone [CHEBI:51839] (6)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

bromoketone [CHEBI:51842] (4)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

carboxamide [CHEBI:37622] (1381)

(+)-aplysinillin [CHEBI:65417] (1)

						carbon group molecular entity [CHEBI:33582] (23847)

							organic molecular entity [CHEBI:50860] (23769)

								heteroorganic entity [CHEBI:33285] (15197)

organonitrogen compound [CHEBI:35352] (6705)

alkaloid [CHEBI:22315] (473)

(+)-aplysinillin [CHEBI:65417] (1)

carboxamide [CHEBI:37622] (1381)

(+)-aplysinillin [CHEBI:65417] (1)

organohalogen compound [CHEBI:36684] (976)

organobromine compound [CHEBI:37141] (138)

bromoketone [CHEBI:51842] (4)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

haloketone [CHEBI:51838] (7)

alpha-haloketone [CHEBI:51839] (6)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

bromoketone [CHEBI:51842] (4)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

organochalcogen compound [CHEBI:36962] (11874)

organooxygen compound [CHEBI:36963] (11352)

ether [CHEBI:25698] (876)

(+)-aplysinillin [CHEBI:65417] (1)

carbonyl compound [CHEBI:36586] (5928)

ketone [CHEBI:17087] (1288)

haloketone [CHEBI:51838] (7)

alpha-haloketone [CHEBI:51839] (6)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

bromoketone [CHEBI:51842] (4)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

carboxamide [CHEBI:37622] (1381)

(+)-aplysinillin [CHEBI:65417] (1)

								organic hydroxy compound [CHEBI:33822] (3050)

alcohol [CHEBI:30879] (1371)

secondary alcohol [CHEBI:35681] (342)

(+)-aplysinillin [CHEBI:65417] (1)

								organic molecule [CHEBI:72695] (11399)

									organic oxo compound [CHEBI:36587] (5932)

carbonyl compound [CHEBI:36586] (5928)

ketone [CHEBI:17087] (1288)

haloketone [CHEBI:51838] (7)

alpha-haloketone [CHEBI:51839] (6)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

bromoketone [CHEBI:51842] (4)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

			polyatomic entity [CHEBI:36357] (18777)

				molecule [CHEBI:25367] (11520)

						cyclic compound [CHEBI:33595] (7817)

								polycyclic compound [CHEBI:33635] (4078)

									spiro compound [CHEBI:33599] (78)

(+)-aplysinillin [CHEBI:65417] (1)

						organic molecule [CHEBI:72695] (11399)

							organic oxo compound [CHEBI:36587] (5932)

								carbonyl compound [CHEBI:36586] (5928)

									ketone [CHEBI:17087] (1288)

haloketone [CHEBI:51838] (7)

alpha-haloketone [CHEBI:51839] (6)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

bromoketone [CHEBI:51842] (4)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

				heteroatomic molecular entity [CHEBI:37577] (13672)

					hydroxides [CHEBI:24651] (5641)

							organic hydroxy compound [CHEBI:33822] (3050)

								alcohol [CHEBI:30879] (1371)

									secondary alcohol [CHEBI:35681] (342)

(+)-aplysinillin [CHEBI:65417] (1)

					halide [CHEBI:37578] (1402)

						organohalogen compound [CHEBI:36684] (976)

							organobromine compound [CHEBI:37141] (138)

									bromoketone [CHEBI:51842] (4)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

							haloketone [CHEBI:51838] (7)

								alpha-haloketone [CHEBI:51839] (6)

alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

								bromoketone [CHEBI:51842] (4)

									alpha-bromoketone [CHEBI:51843] (3)

(+)-aplysinillin [CHEBI:65417] (1)

ChEBI Compound Accession Identifier:

[CHEBI:65417]

ChEBI Compound Description:

A carboxamide that is putrescine in which the amino groups are substituted by (5R,9R,10S)-7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxy and (5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxy groups . It is obtained from the marine sponge Aplysinella.

ChEBI Compound Identification Number:

65417

ChEBI InChI Value:

InChI=1S/C23H24Br4N4O8/c1-37-17-11(25)7-23(19(34)15(17)27)9-13(31-39-23)21(36)29-5-3-2-4-28-20(35)12-8-22(38-30-12)6-10(24)16(32)14(26)18(22)33/h6-7,14,18-19,33-34H,2-5,8-9H2,1H3,(H,28,35)(H,29,36)/t14-,18+,19-,22-,23+/m0/s1

ChEBI InChIKey Value:

ONDRQQMSEBCZNC-XXYODPDXSA-N

ChEBI Compound Name:

(+)-aplysinillin

ChEBI SMILES Value:

COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C2=NO[C@]3(C2)C=C(Br)C(=O)[C@H](Br)[C@H]3O)C=C1Br

ChEBI Substance ID:

160645136

ChEBI URL:

ChEBI:65417

ChemSpider ID:

27023756

Ontomatica Chemical Accession Key (OnChAKey):

ONDRQQMSEBCZNC_XXYODPDXSA_N_000_000000

PubChem Compound ID:

70678725