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Jubanine A

PropertiesImage
MNX_IDMNXM127012 Image of MNXM127012
referencehmdb:HMDB0030205
formulaC40H49N5O6
global charge0
mol weight695.861
InChIKeyYDFMRHVTUVJMHS-XUTLUUPISA-N
InChIInChI=1S/C40H49N5O6/c1-6-26(2)35-38(47)41-21-19-29-25-30(17-18-33(29)50-5)51-34-20-22-45(36(34)39(48)43-35)40(49)31(23-27-13-9-7-10-14-27)42-37(46)32(44(3)4)24-28-15-11-8-12-16-28/h7-19,21,25-26,31-32,34-36H,6,20,22-24H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)/b21-19+
SMILESCCC(C)C1/N=C(\O)C2C(CCN2C(=O)C(CC2=CC=CC=C2)/N=C(\O)C(CC2=CC=CC=C2)N(C)C)OC2=CC(=C(OC)C=C2)/C=C/N=C\1O
MNX internals
InChI (mnx)InChI=1/C40H49N5O6/c1-6-26(2)35-38(47)41-21-19-29-25-30(17-18-33(29)50-5)51-34-20-22-45(36(34)39(48)43-35)40(49)31(23-27-13-9-7-10-14-27)42-37(46)32(44(3)4)24-28-15-11-8-12-16-28/h7-19,21,25-26,31-32,34-36H,6,20,22-24H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)/b21-19+/t26?,31?,32?,34?,35?,36? Image of MNXM127012
SMILES (mnx)[CH3:1][CH2:6][CH:26]([CH3:2])[CH:35]1/[C:38]([OH:47])=[N:41]\[CH:21]=[CH:19]\[C:29]2=[C:33]([O:50][CH3:5])[CH:18]=[CH:17][C:30](=[CH:25]2)[O:51][CH:34]2[CH2:20][CH2:22][N:45]([C:40]([CH:31]([CH2:23][C:27]3=[CH:13][CH:9]=[CH:7][CH:10]=[CH:14]3)[N:42]=[C:37]([CH:32]([CH2:24][C:28]3=[CH:15][CH:11]=[CH:8][CH:12]=[CH:16]3)[N:44]([CH3:3])[CH3:4])[OH:46])=[O:49])[CH:36]2[C:39]([OH:48])=[N:43]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription
hmdb:HMDB0030205
YDFMRHVTUVJMHS-XUTLUUPISA-N 		Jubanine A
(Z)-N-{1-[(8Z,11E,13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid
(Z)-N-{1-[(8Z,11E,13E)-8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid
N-{1-[(13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropanimidate

hmdb:HMDB30205 		secondary/obsolete/fantasy identifier