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CHEBI:83265 - papuamide B

ChEBI IDCHEBI:83265
ChEBI Namepapuamide B
Stars
DefinitionA cyclodepsipeptide that is isolated from Papua New Guinea collections of the marine sponges Theonella mirabilis and Theonella swinhoei. It exhbits anti-HIV-1 activity and cytotoxicity against some human cancer cell lines.
Last Modified10 October 2014
SubmitterSteve
DownloadsMolfile
FormulaC65H103N13O21
Net Charge0
Average Mass1402.609
Monoisotopic Mass1401.73915
SMILESCC[C@@H](C)/C=C(C)/C=C\[C@@H](O)[C@](C)(O)C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1C(=O)N[C@H](COC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]([C@H](OC)c2ccc(O)cc2)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1C(C)C)[C@@H](C)[C@@H](C)C(N)=O)[C@H](C)N)[C@@H](C)O
InChIInChI=1S/C65H103N13O21/c1-15-31(4)26-32(5)19-24-43(82)65(12,96)64(95)69-28-45(84)72-48(37(10)79)59(90)74-47(35(8)66)58(89)73-46(33(6)34(7)54(67)85)57(88)76-50-52(30(2)3)99-63(94)42-18-16-17-25-78(42)62(93)51(53(98-14)39-20-22-40(81)23-21-39)77-60(91)49(38(11)80)75-55(86)36(9)70-44(83)27-68-56(87)41(29-97-13)71-61(50)92/h19-24,26,30-31,33-38,41-43,46-53,79-82,96H,15-18,25,27-29,66H2,1-14H3,(H2,67,85)(H,68,87)(H,69,95)(H,70,83)(H,71,92)(H,72,84)(H,73,89)(H,74,90)(H,75,86)(H,76,88)(H,77,91)/b24-19-,32-26+/t31-,33+,34-,35+,36+,37-,38-,41-,42+,43-,46+,47+,48-,49+,50-,51-,52-,53-,65+/m1/s1
InChIKeyHQVFHDUBRNXXHV-LZHJWXOHSA-N
Species of MetaboliteComponentSourceComments
Theonella swinhoei (ncbitaxon:37505) - PubMed (18318032)
Theonella mirabilis (ncbitaxon:1336892) - PubMed (18318032)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
anti-HIV-1 agent  An anti-HIV agent that destroys or inhibits the replication of HIV-1, the more infective and more virulent of the two types of HIV virus.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
papuamide B (CHEBI:83265) has role anti-HIV-1 agent (CHEBI:64947)
papuamide B (CHEBI:83265) has role antineoplastic agent (CHEBI:35610)
papuamide B (CHEBI:83265) has role marine metabolite (CHEBI:76507)
papuamide B (CHEBI:83265) is a cyclodepsipeptide (CHEBI:35213)
papuamide B (CHEBI:83265) is a olefinic compound (CHEBI:78840)
papuamide B (CHEBI:83265) is a secondary alcohol (CHEBI:35681)
papuamide B (CHEBI:83265) is a tertiary alcohol (CHEBI:26878)
Citations