IMPPAT Phytochemical information:
6alpha-Hydroxyraumacline
Summary
IMPPAT Phytochemical identifier: IMPHY002188
Phytochemical name: 6alpha-Hydroxyraumacline
Synonymous chemical names:6alpha-hydroxyraumacline
External chemical identifiers:CID:101641322
Chemical structure information
SMILES:
CC[C@@H]1CO[C@H]([C@H]2[C@H]1CC1N[C@H]2[C@H](c2c1n(C)c1c2cccc1)O)OInChI:
InChI=1S/C20H26N2O3/c1-3-10-9-25-20(24)15-12(10)8-13-18-16(19(23)17(15)21-13)11-6-4-5-7-14(11)22(18)2/h4-7,10,12-13,15,17,19-21,23-24H,3,8-9H2,1-2H3/t10-,12+,13?,15+,17-,19+,20-/m1/s1InChIKey:
MRVRYGOAJGOYRP-OFAOMQSZSA-NDeepSMILES:
CC[C@@H]CO[C@H][C@H][C@H]6CCN[C@H]6[C@H]cc6nC)cc5cccc6)))))))))O))))))))OFunctional groups:
CNC, CO, CO[C@H](C)O, cn(c)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2CCOCC2C(C3)N1Scaffold Graph/Node level:
C1CCC2C(C1)NC1C3CC4CCOCC4C(CC21)N3Scaffold Graph level:
C1CCC2C(C1)CC1CC2CC2C3CCCCC3CC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Macroline alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Carboline alkaloids
NP-Likeness score: 1.096
Chemical structure download