Summary

IMPPAT Phytochemical identifier: IMPHY007631

Phytochemical name: Amuronine

Synonymous chemical names:
amuronine

External chemical identifiers:
CID:12306126, ZINC:ZINC000039204747

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Chemical structure information

SMILES:
COc1c(OC)cc2c3c1[C@@]1(CCC(=O)C=C1)C[C@@H]3N(CC2)C

InChI:
InChI=1S/C19H23NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4,7,10,14H,5-6,8-9,11H2,1-3H3/t14-,19-/m0/s1

InChIKey:
WTVDRHSULHNSJV-LIRRHRJNSA-N

DeepSMILES:
COccOC))cccc6[C@@]CCC=O)C=C6)))))C[C@@H]5NCC9))C

Functional groups:
CC(=O)C=CC, CN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2(CC1)CC1NCCc3cccc2c31

Scaffold Graph/Node level:
OC1CCC2(CC1)CC1NCCC3CCCC2C31

Scaffold Graph level:
CC1CCC2(CC1)CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Proaporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.938

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Chemical structure download