Summary

IMPPAT Phytochemical identifier: IMPHY007621

Phytochemical name: Amurensine

Synonymous chemical names:
amurensine

External chemical identifiers:
CID:442164, ChEBI:2688

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Chemical structure information

SMILES:
COc1cc2C[C@@H]3N(C[C@H](c2cc1O)c1c3cc2c(c1)OCO2)C

InChI:
InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/t14-,15+/m1/s1

InChIKey:
BXWVSGUITWLTOD-CABCVRRESA-N

DeepSMILES:
COcccC[C@@H]NC[C@H]c7cc%11O))))cc6cccc6)OCO5))))))))))C

Functional groups:
CN(C)C, c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCC2c2cc3c(cc21)OCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCC2C2CC3OCOC3CC12

Scaffold Graph level:
C1CC2CC3C4CCC(C5CCCCC5C4)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Dibenzocycloheptenes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.471

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Chemical structure download