Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006848

Phytochemical name: Grandisinine

Synonymous chemical names:
grandisinine, Grandisinine

External chemical identifiers:
CID:CID_13965866, ZINC:ZINC000014679120

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1CC=C(C)C)n(C)c1c(c2=O)ccc(c1OC)O

InChI:
InChI=1S/C21H23NO5/c1-11(2)6-7-12-16(26-4)10-15(24)17-18(12)22(3)19-13(20(17)25)8-9-14(23)21(19)27-5/h6,8-10,23-24H,7H2,1-5H3

InChIKey:
DRARSUWLNZTZMD-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6CC=CC)C)))))nC)ccc6=O))cccc6OC)))O

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

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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: 1.839

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Chemical structure download