Summary

IMPPAT Phytochemical identifier: IMPHY003731

Phytochemical name: Acetylintermedine

Synonymous chemical names:
7-acetyl-intermedine, acetylintermedine

External chemical identifiers:
CID:3035235, ChEBI:80702

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O

InChI:
InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1

InChIKey:
RKDOFSJTBIDAHX-CYHLAULCSA-N

DeepSMILES:
CC=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@@][C@H]O)C))CC)C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.084

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Chemical structure download