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CHEBI:66180 - sch 54445

ChEBI IDCHEBI:66180
ChEBI Namesch 54445
Stars
DefinitionAn organic heteroheptacyclic compound isolated from the fermentation culture broth of Actinoplanes sp. It is a broad-spectrum antifungal agent.
Last Modified15 October 2012
DownloadsMolfile
FormulaC30H29ClN2O9
Net Charge0
Average Mass597.020
Monoisotopic Mass596.15616
SMILES[H][C@@]12Cc3c(c(O)c4c(=O)n(N)c(C(C)CC)cc4c3Cl)-c3c(O)c4c(c(c31)OCO2)O[C@]1([H])[C@H](OC)C=C[C@H](O)[C@]1([H])C4=O
InChIInChI=1S/C30H29ClN2O9/c1-4-10(2)13-7-11-18(30(38)33(13)32)24(35)17-12(23(11)31)8-16-20-21(17)26(37)22-25(36)19-14(34)5-6-15(39-3)27(19)42-29(22)28(20)41-9-40-16/h5-7,10,14-16,19,27,34-35,37H,4,8-9,32H2,1-3H3/t10?,14-,15+,16+,19+,27+/m0/s1
InChIKeyLGOPVBMUGSRUOT-NLGWJYKOSA-N
Species of MetaboliteComponentSourceComments
Actinoplanes (ncbitaxon:1871)
- PubMed (9170295) Strain: SCC 2314
- PubMed (9170295) Strain: ATCC 55600
Roles Classification
Biological Roles:
antifungal agent  An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
sch 54445 (CHEBI:66180) has role antifungal agent (CHEBI:35718)
sch 54445 (CHEBI:66180) has role metabolite (CHEBI:25212)
sch 54445 (CHEBI:66180) is a cyclic acetal (CHEBI:59770)
sch 54445 (CHEBI:66180) is a ether (CHEBI:25698)
sch 54445 (CHEBI:66180) is a hydrazines (CHEBI:24631)
sch 54445 (CHEBI:66180) is a lactam (CHEBI:24995)
sch 54445 (CHEBI:66180) is a organic heteroheptacyclic compound (CHEBI:52157)
sch 54445 (CHEBI:66180) is a organochlorine compound (CHEBI:36683)
sch 54445 (CHEBI:66180) is a phenols (CHEBI:33853)
sch 54445 (CHEBI:66180) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
(1S,4R,4aS,8aR,17aS)-13-amino-12-(butan-2-yl)-10-chloro-1,15,16-trihydroxy-4-methoxy-4a,8a,13,17a-tetrahydro-1H-chromeno[2',3':6,7][1,3]dioxino[4',5',6':4,5]naphtho[2,1-g]isoquinoline-14,17(4H,9H)-dione
Citations