(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[1-azocanyl(oxo)methyl]-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CHEBI:125289)

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CHEBI:125289 - (3R,3'R,4'S,6'R,8'S,8'aS)-8'-[1-azocanyl(oxo)methyl]-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

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ChEBI ID	CHEBI:125289
ChEBI Name	(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[1-azocanyl(oxo)methyl]-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
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Last Modified	3 March 2016
Downloads	Molfile

Formula	C51H49N3O7
Net Charge	0
Average Mass	815.967
Monoisotopic Mass	815.35705
SMILES	COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](C(=O)N3CCCCCCC3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccccc2OCCO)cc1
InChI	InChI=1S/C51H49N3O7/c1-59-38-26-23-34(24-27-38)21-22-35-25-28-41-40(33-35)51(50(58)52-41)43(48(56)53-29-13-3-2-4-14-30-53)45-49(57)61-46(37-17-9-6-10-18-37)44(36-15-7-5-8-16-36)54(45)47(51)39-19-11-12-20-42(39)60-32-31-55/h5-12,15-20,23-28,33,43-47,55H,2-4,13-14,29-32H2,1H3,(H,52,58)/t43-,44-,45-,46+,47+,51-/m0/s1
InChIKey	GVBLZGZNVFMXFB-KIBNOENRSA-N

Roles Classification

Biological Role:

plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

ChEBI Ontology

Outgoing Relation(s)
	(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[1-azocanyl(oxo)methyl]-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CHEBI:125289) is a diarylheptanoid (CHEBI:78802)

Manual Xrefs	Databases
LSM-36760	LINCS