Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014346

Phytochemical name: Isooncodine(azafluorene alkaloids)

Synonymous chemical names:
Isooncodine(azafluorene alkaloids), isooncodine(azafluorene alkaloids)

External chemical identifiers:
CID:CID_129790, ChEMBL:CHEMBL465438, ZINC:ZINC000006071995, FDASRS:FJ5C9B526C

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Chemical structure information

SMILES:
COc1cc2-c3nccc(c3C(=O)c2cc1O)C

InChI:
InChI=1S/C14H11NO3/c1-7-3-4-15-13-8-6-11(18-2)10(16)5-9(8)14(17)12(7)13/h3-6,16H,1-2H3

InChIKey:
ZGTNOBINDHBZID-UHFFFAOYSA-N

DeepSMILES:
COccc-cncccc6C=O)c9cc%13O))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2-c2ncccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C2NCCCC12

Scaffold Graph level:
CC1C2CCCCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol ethers

ClassyFire Subclass: Anisoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP-Likeness score: 1.134

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Chemical structure download