(3S,3'S,4'R,6'S,8'R,8'aR)-8'-[1-azocanyl(oxo)methyl]-6'-[4-(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:125272)

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CHEBI:125272 - (3S,3'S,4'R,6'S,8'R,8'aR)-8'-[1-azocanyl(oxo)methyl]-6'-[4-(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:125272
ChEBI Name	(3S,3'S,4'R,6'S,8'R,8'aR)-8'-[1-azocanyl(oxo)methyl]-6'-[4-(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](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)N2CCCCCCC2)cc1
InChI	InChI=1S/C51H49N3O7/c1-59-39-24-19-34(20-25-39)17-18-35-21-28-42-41(33-35)51(50(58)52-42)43(48(56)53-29-11-3-2-4-12-30-53)45-49(57)61-46(37-15-9-6-10-16-37)44(36-13-7-5-8-14-36)54(45)47(51)38-22-26-40(27-23-38)60-32-31-55/h5-10,13-16,19-28,33,43-47,55H,2-4,11-12,29-32H2,1H3,(H,52,58)/t43-,44-,45-,46+,47+,51-/m1/s1
InChIKey	VACCNIRAJOIDQS-RVKOZMQOSA-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)
	(3S,3'S,4'R,6'S,8'R,8'aR)-8'-[1-azocanyl(oxo)methyl]-6'-[4-(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:125272) is a diarylheptanoid (CHEBI:78802)

Manual Xrefs	Databases
LSM-36742	LINCS