Summary

IMPPAT Phytochemical identifier: IMPHY010473

Phytochemical name: (1R,2R,3S,6R,7S,8S,10S)-2-ethyl-8-hydroxy-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatetracyclo[9.4.1.01,8.03,7]hexadecane-5,16-dione

Synonymous chemical names:
tuberostemoninol

External chemical identifiers:
CID:101670618, ZINC:ZINC000005822692

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Chemical structure information

SMILES:
CC[C@H]1[C@@H]2OC(=O)[C@@H]([C@@H]2[C@@]2([C@]31CCCCN(C3=O)[C@@H](C2)[C@@H]1C[C@@H](C(=O)O1)C)O)C

InChI:
InChI=1S/C22H31NO6/c1-4-13-17-16(12(3)19(25)29-17)22(27)10-14(15-9-11(2)18(24)28-15)23-8-6-5-7-21(13,22)20(23)26/h11-17,27H,4-10H2,1-3H3/t11-,12+,13-,14-,15-,16-,17-,21-,22-/m0/s1

InChIKey:
YOBIPOVYJKVGIS-QHSDLTJRSA-N

DeepSMILES:
CC[C@H][C@@H]OC=O)[C@@H][C@@H]5[C@@][C@@]8CCCCNC7=O))[C@@H]C9)[C@@H]C[C@@H]C=O)O5))C)))))))))))O)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CC34CCCCN(C3=O)C(C3CCC(=O)O3)CC24)O1

Scaffold Graph/Node level:
OC1CC2C(CC34CCCCN(C(C5CCC(O)O5)CC23)C4O)O1

Scaffold Graph level:
CC1CCC(C2CC3C4CC(C)CC4CC34CCCCC2C4C)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactams

ClassyFire Subclass: Caprolactams

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Stemona alkaloids

NP-Likeness score: 1.918

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Chemical structure download