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CHEBI:66149 - koshikamide A2

ChEBI IDCHEBI:66149
ChEBI Namekoshikamide A2
Stars
ASCII Namekoshikamide A2
DefinitionA polypeptide isolated from a marine sponge Theonella sp. and has been found to inhibit the growth of P388 murine leukemia cells.
Last Modified18 March 2013
DownloadsMolfile
FormulaC72H112N16O16
Net Charge0
Average Mass1457.784
Monoisotopic Mass1456.84422
SMILESCC[C@@H](C)[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)COC
InChIInChI=1S/C72H112N16O16/c1-15-44(8)60(86(13)66(97)54(39-56(74)90)83(10)69(100)58(42(4)5)84(11)64(95)49(78-57(91)40-104-14)36-45-25-18-16-19-26-45)70(101)85(12)59(43(6)7)68(99)82(9)53(35-41(2)3)63(94)80-48(38-55(73)89)61(92)81-50(37-46-27-20-17-21-28-46)65(96)88-34-24-31-52(88)67(98)87-33-23-30-51(87)62(93)79-47(71(102)103)29-22-32-77-72(75)76/h16-21,25-28,41-44,47-54,58-60H,15,22-24,29-40H2,1-14H3,(H2,73,89)(H2,74,90)(H,78,91)(H,79,93)(H,80,94)(H,81,92)(H,102,103)(H4,75,76,77)/t44-,47+,48+,49-,50-,51+,52+,53+,54+,58+,59+,60+/m1/s1
InChIKeyPVNHQFDEZUKBIC-WTXRDLOOSA-N
Species of MetaboliteComponentSourceComments
Theonella sp. (ncbitaxon:73791) - PubMed (16041137)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
koshikamide A2 (CHEBI:66149) has role antineoplastic agent (CHEBI:35610)
koshikamide A2 (CHEBI:66149) has role metabolite (CHEBI:25212)
koshikamide A2 (CHEBI:66149) is a polypeptide (CHEBI:15841)
IUPAC Name 
N-(methoxyacetyl)-D-phenylalanyl-N-methyl-L-valyl-N2-methyl-L-asparaginyl-N-methyl-L-alloisoleucyl-N-methyl-L-valyl-N-methyl-L-leucyl-L-asparaginyl-D-phenylalanyl-L-prolyl-L-prolyl-L-arginine
Registry NumbersSources
Reaxys:11016649Reaxys
Citations