Summary

IMPPAT Phytochemical identifier: IMPHY004859

Phytochemical name: Anisotine

Synonymous chemical names:
anisotine

External chemical identifiers:
CID:442884, ChEBI:2738

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Chemical structure information

SMILES:
COC(=O)c1cc(ccc1NC)C1CCn2c1nc1ccccc1c2=O

InChI:
InChI=1S/C20H19N3O3/c1-21-16-8-7-12(11-15(16)20(25)26-2)13-9-10-23-18(13)22-17-6-4-3-5-14(17)19(23)24/h3-8,11,13,21H,9-10H2,1-2H3

InChIKey:
FZKRWTVMKFSFSG-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6NC)))))CCCnc5ncccccc6c%10=O

Functional groups:
c=O, cC(=O)OC, cNC, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2nc2n1CCC2c1ccccc1

Scaffold Graph/Node level:
OC1C2CCCCC2NC2C(C3CCCCC3)CCN12

Scaffold Graph level:
CC1C2CCCCC2CC2C(C3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazanaphthalenes

ClassyFire Subclass: Benzodiazines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinazoline alkaloids

NP-Likeness score: -0.142

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Chemical structure download