Summary

IMPPAT Phytochemical identifier: IMPHY000927

Phytochemical name: (1S,2R,3S,6R,9S,10R,14R,17S,18R,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one

Synonymous chemical names:
heteratisine

External chemical identifiers:
CID:441735

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Chemical structure information

SMILES:
CO[C@H]1CC[C@@]2([C@@H]3[C@]41C(N(C2)CC)[C@H]([C@H]3O)[C@@]1([C@@H]2[C@H]4C[C@@H](CC1)OC2=O)O)C

InChI:
InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12-,13+,14-,15+,16-,17-,18?,20+,21-,22+/m1/s1

InChIKey:
YPSAOPXJHSESSR-ATENDURSSA-N

DeepSMILES:
CO[C@H]CC[C@@][C@@H][C@@]6CNC6)CC)))[C@H][C@H]5O))[C@@][C@@H][C@H]6C[C@@H]CC7))OC6=O)))))))O))))))C

Functional groups:
CC(=O)OC, CN(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6

Scaffold Graph/Node level:
OC1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6

Scaffold Graph level:
CC1CC2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolidines

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.665

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Chemical structure download