Summary

IMPPAT Phytochemical identifier: IMPHY009164

Phytochemical name: Rutacridone epoxide

Synonymous chemical names:
rutacridone epoxide

External chemical identifiers:
CID:5281850, ChEMBL:CHEMBL1968498, ChEBI:8918

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Chemical structure information

SMILES:
Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1

InChI:
InChI=1S/C19H17NO4/c1-19(9-23-19)15-7-11-14(24-15)8-13(21)16-17(11)20(2)12-6-4-3-5-10(12)18(16)22/h3-6,8,15,21H,7,9H2,1-2H3

InChIKey:
YXQGLAPCZDYVLL-UHFFFAOYSA-N

DeepSMILES:
OcccOCCc5cc9c=O)ccn6C))cccc6)))))))))))CC)CO3

Functional groups:
CC1(C)CO1, c=O, cO, cOC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2c3c(ccc12)OC(C1CO1)C3

Scaffold Graph/Node level:
OC1C2CCCCC2NC2C3CC(C4CO4)OC3CCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CC(C4CC4)CC3CCC12

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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: 1.95

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Chemical structure download