himastatin (CHEBI:190009)

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CHEBI:190009 - himastatin

ChEBI ID	CHEBI:190009
ChEBI Name	himastatin
Stars
Definition	A dimeric cyclohexadepsipeptide with formula C₇₂H₁₀₄N₁₄O₂₀. It is an antibiotic isolated from Streptomyces hygroscopicus and exhibits antitumor and antibacterial activity.
Last Modified	1 March 2022
Submitter	Adnan
Downloads	Molfile

Formula	C72H104N14O20
Net Charge	0
Average Mass	1485.702
Monoisotopic Mass	1484.75513
SMILES	[H][C@@]12Nc3ccc(-c4ccc5c(c4)[C@]4(O)C[C@H]6C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)N7NC[C@H](O)C[C@@H]7C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N6[C@]4([H])N5)cc3[C@]1(O)C[C@H]1C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)N3NC[C@H](O)C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N12
InChI	InChI=1S/C72H104N14O20/c1-29(2)19-45-57(91)81-53(35(13)87)63(97)83-49(61(95)79-51(31(5)6)67(101)105-55(33(9)10)65(99)85-47(59(93)75-45)23-39(89)27-73-85)25-71(103)41-21-37(15-17-43(41)77-69(71)83)38-16-18-44-42(22-38)72(104)26-50-62(96)80-52(32(7)8)68(102)106-56(34(11)12)66(100)86-48(24-40(90)28-74-86)60(94)76-46(20-30(3)4)58(92)82-54(36(14)88)64(98)84(50)70(72)78-44/h15-18,21-22,29-36,39-40,45-56,69-70,73-74,77-78,87-90,103-104H,19-20,23-28H2,1-14H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t35-,36-,39+,40+,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55-,56-,69-,70-,71+,72+/m0/s1
InChIKey	OZPNLJQULOIOGU-UPABGHPRSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces himastatinicus ATCC 53653 (ncbitaxon:457427)	-	PubMed (2211363)

Roles Classification

Chemical Roles:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:	bacterial metabolite Any prokaryotic metabolite produced during a metabolic reaction in bacteria. antibacterial agent A substance (or active part thereof) that kills or slows the growth of bacteria. antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
Application:	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	himastatin (CHEBI:190009) has role antibacterial agent (CHEBI:33282)
	himastatin (CHEBI:190009) has role antineoplastic agent (CHEBI:35610)
	himastatin (CHEBI:190009) has role bacterial metabolite (CHEBI:76969)
	himastatin (CHEBI:190009) is a cyclodepsipeptide (CHEBI:35213)
	himastatin (CHEBI:190009) is a macrocycle (CHEBI:51026)
	himastatin (CHEBI:190009) is a peptide antibiotic (CHEBI:25903)

IUPAC Name
(3R,3'R,4aR,4a'R,7S,7'S,10R,10'R,12aS,12a'S,17bR,17b'R,18aS,18a'S,21R,21'R,24S,24'S)-3,3',17b,17b'-tetrahydroxy-10,10'-bis[(1S)-1-hydroxyethyl]-7,7'-bis(2-methylpropyl)-21,21',24,24'-tetra(propan-2-yl)-2,2',3,3',4,4',4a,4a',6,6',7,7',9,9',10,10',13,13',17b,17b',18,18',18a,18a',20,20',21,21'-octacosahydro-12aH,12a'H-[16,16'-bipyridazino[6'',1'':15',16'][1,4,7,10,13,16]oxapentaazacyclooctadecino[7',6':1,5]pyrrolo[2,3-b]indole]-5,5',8,8',11,11',19,19',22,22',25,25'(1H,1'H,24H,24'H)-dodecone

IUPAC Name

(3R,3'R,4aR,4a'R,7S,7'S,10R,10'R,12aS,12a'S,17bR,17b'R,18aS,18a'S,21R,21'R,24S,24'S)-3,3',17b,17b'-tetrahydroxy-10,10'-bis[(1S)-1-hydroxyethyl]-7,7'-bis(2-methylpropyl)-21,21',24,24'-tetra(propan-2-yl)-2,2',3,3',4,4',4a,4a',6,6',7,7',9,9',10,10',13,13',17b,17b',18,18',18a,18a',20,20',21,21'-octacosahydro-12aH,12a'H-[16,16'-bipyridazino[6'',1'':15',16'][1,4,7,10,13,16]oxapentaazacyclooctadecino[7',6':1,5]pyrrolo[2,3-b]indole]-5,5',8,8',11,11',19,19',22,22',25,25'(1H,1'H,24H,24'H)-dodecone

Synonyms	Source
antibiotic BMY 40800	ChemIDplus
BMY40800	ChEBI
BMY 40800	ChEBI
BMY-40800	ChEBI

Manual Xrefs	Databases
C00028345	KNApSAcK
US5036010	Patent
8031048	ChemSpider
EP0329109	Patent

Registry Numbers	Sources
CAS:126775-74-4	ChemIDplus

Citations