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papuamide B

Go to external page http://purl.obolibrary.org/obo/CHEBI_83265

A 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.

Term info

Label

papuamide B

database cross reference
Subsets

3_STAR

charge

0

formula

C65H103N13O21

has obo namespace

chebi_ontology

id

CHEBI:83265

inchi

InChI=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

inchikey

HQVFHDUBRNXXHV-LZHJWXOHSA-N

mass

1402.58780

monoisotopicmass

1401.73915

smiles

CC[C@@H](C)\C=C(/C)\C=C/[C@@H](O)[C@](C)(O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@@H](C)O)[C@H](OC)c1ccc(O)cc1)C(C)C