Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014861

Phytochemical name: 6Alpha-Hydroxyraumacline

Synonymous chemical names:
6alpha-Hydroxyraumacline, 6alpha-hydroxyraumacline

External chemical identifiers:
CID:CID_163034550

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Chemical structure information

SMILES:
CC[C@@H]1CO[C@H]([C@H]2[C@H]1C[C@@H]1N[C@H]2[C@H](c2c1n(C)c1c2cccc1)O)O

InChI:
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/s1

InChIKey:
MRVRYGOAJGOYRP-FJFWSJDQSA-N

DeepSMILES:
CC[C@@H]CO[C@H][C@H][C@H]6C[C@@H]N[C@H]6[C@H]cc6nC)cc5cccc6)))))))))O))))))))O

Functional groups:
CO[C@@H](O)C, CNC, cn(C)c, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2CCOCC2C(C3)N1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C3CC4CCOCC4C(CC21)N3

Scaffold Graph level:
C1CCC2C(C1)CC1CC2CC2C3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Macroline alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 1.096

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Chemical structure download