Summary

IMPPAT Phytochemical identifier: IMPHY001064

Phytochemical name: Alamarine

Synonymous chemical names:
alamarine

External chemical identifiers:
CID:442157, ChEBI:2534

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Chemical structure information

SMILES:
COc1cc2CCn3c(-c2cc1O)cc1c(c3=O)cncc1[C@H](O)C

InChI:
InChI=1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1

InChIKey:
HDIPTJUHEOGXQC-SNVBAGLBSA-N

DeepSMILES:
COcccCCnc-c6cc%10O))))cccc6=O))cncc6[C@H]O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2cnccc2cc2n1CCc1ccccc1-2

Scaffold Graph/Node level:
OC1C2CNCCC2CC2C3CCCCC3CCN12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CCCCC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazanaphthalenes

ClassyFire Subclass: Naphthyridines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Terpenoid tetrahydroisoquinoline alkaloids

NP-Likeness score: 0.89

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Chemical structure download