Summary

IMPPAT Phytochemical identifier: IMPHY002077

Phytochemical name: Atalaphillinine

Synonymous chemical names:
atalaphyllinine

External chemical identifiers:
CID:122681, ChEMBL:CHEMBL508187

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Chemical structure information

SMILES:
CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c1c([nH]2)c(O)ccc1)C

InChI:
InChI=1S/C23H23NO4/c1-12(2)8-9-15-21(27)17-19(14-10-11-23(3,4)28-22(14)15)24-18-13(20(17)26)6-5-7-16(18)25/h5-8,10-11,25,27H,9H2,1-4H3,(H,24,26)

InChIKey:
QJMYUQUOPGKBEZ-UHFFFAOYSA-N

DeepSMILES:
CC=CCccOCC)C)C=Cc6ccc%10O))c=O)cc[nH]6)cO)ccc6))))))))))))))))))C

Functional groups:
CC=C(C)C, c=O, cC=CC, cO, cOC, c[nH]c

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1C2CCCCC2NC2C3CCCOC3CCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CCCCC3CCC12

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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: 2.609

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Chemical structure download