Summary

IMPPAT Phytochemical identifier: IMPHY010701

Phytochemical name: Grandisine II

Synonymous chemical names:
grandisine ii

Chemical structure information

SMILES:
COc1ccc2c(c1OC)n(C)c1c(c2=O)c(O)cc(c1)O

InChI:
InChI=1S/C16H15NO5/c1-17-10-6-8(18)7-11(19)13(10)15(20)9-4-5-12(21-2)16(22-3)14(9)17/h4-7,18-19H,1-3H3

InChIKey:
RPXHTTDVHFFAHL-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))nC)ccc6=O))cO)ccc6)O

Functional groups:
c=O, cO, cOC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2NC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Acridone alkaloids

NP-Likeness score: 1.199

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Chemical structure download