MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

Feedback

deguelin

	Properties	Image
MNX_ID	MNXM11311
reference	chebi:4357
formula	C₂₃H₂₂O₆
global charge	0
mol weight	394.423
InChIKey	ORDAZKGHSNRHTD-UXHICEINSA-N
InChI	InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1
SMILES	COC1=CC2=C(C=C1OC)[C@@H]1C(=O)C3=C(O[C@@H]1CO2)C1=C(C=C3)OC(C)(C)C=C1

MNX internals

InChI (mnx)	InChI=1/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1
SMILES (mnx)	[CH3:1][C:23]1([CH3:2])[CH:8]=[CH:7][C:12]2=[C:15]([CH:6]=[CH:5][C:13]3=[C:22]2[O:28][C@@H:19]2[CH2:11][O:27][C:16]4=[CH:10][C:18]([O:26][CH3:4])=[C:17]([O:25][CH3:3])[CH:9]=[C:14]4[C@@H:20]2[C:21]3=[O:24])[O:29]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:4357 chebi:4357 ORDAZKGHSNRHTD-UXHICEINSA-N	deguelin (-)-cis-deguelin (-)-deguelin (7aS,13aS)-13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-3H-bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7(7aH)-one (7aS,13aS)-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one (7aS,13aS)-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-pyrano[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-7(7aH)-one
lipidmaps:LMPK12060019 lipidmapsM:LMPK12060019 ORDAZKGHSNRHTD-UXHICEINSA-N	(-)-cis-Deguelin
kegg.compound:C10417 keggC:C10417 ORDAZKGHSNRHTD-UXHICEINSA-N	Deguelin
seed.compound:cpd07306 seedM:cpd07306 ORDAZKGHSNRHTD-UXHICEINSA-N	Deguelin (-)-cis-deguelin 3H-[1]Benzopyrano[3,4-b]pyrano[2,3-h][1]benzopyran-7(7aH)-one, 13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-, (7aS,13aS)- deguelin
hmdb:HMDB0302647 ORDAZKGHSNRHTD-UXHICEINSA-N	Legumelin (-)-cis-Deguelin (1S,14S)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one 13,13a-Dihydro-9,10-dimethoxy-3,3-dimethyl-3H-bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7ah)-one deguelin
metacyc.compound:CPD-12163 metacycM:CPD-12163 ORDAZKGHSNRHTD-UXHICEINSA-N	deguelin (-)-cis-deguelin 3H-[1]Benzopyrano[3,4-b]pyrano[2,3-h][1]benzopyran-7(7aH)-one, 13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-, (7aS,13aS)-
keggC:M_C10417 seedM:M_cpd07306	secondary/obsolete/fantasy identifier