Summary

IMPPAT Phytochemical identifier: IMPHY009179

Phytochemical name: Rugosinone

Synonymous chemical names:
rugosinone

External chemical identifiers:
CID:442350, ChEBI:8912

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Chemical structure information

SMILES:
COc1c(OC)ccc(c1O)C(=O)c1nccc2c1cc1OCOc1c2

InChI:
InChI=1S/C19H15NO6/c1-23-13-4-3-11(18(22)19(13)24-2)17(21)16-12-8-15-14(25-9-26-15)7-10(12)5-6-20-16/h3-8,22H,9H2,1-2H3

InChIKey:
MMPVUYPJIFYAEK-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6O))C=O)cncccc6ccOCOc5c9

Functional groups:
c1cOCO1, cC(c)=O, cO, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)c1nccc2cc3c(cc12)OCO3

Scaffold Graph/Node level:
OC(C1CCCCC1)C1NCCC2CC3OCOC3CC21

Scaffold Graph level:
CC(C1CCCCC1)C1CCCC2CC3CCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.553

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Chemical structure download