Summary

IMPPAT Phytochemical identifier: IMPHY012622

Phytochemical name: 8,9,10-trimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indol-7-ol

Synonymous chemical names:
nerinine

External chemical identifiers:
CID:573106

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Chemical structure information

SMILES:
COc1cc2C3C(CC=C4C3N(C)CC4)OC(c2c(c1OC)OC)O

InChI:
InChI=1S/C19H25NO5/c1-20-8-7-10-5-6-12-14(16(10)20)11-9-13(22-2)17(23-3)18(24-4)15(11)19(21)25-12/h5,9,12,14,16,19,21H,6-8H2,1-4H3

InChIKey:
MNAREALDHXFRFJ-UHFFFAOYSA-N

DeepSMILES:
COcccCCCC=CC6NC)CC5)))))))OCc6cc%10OC)))OC))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCNC2C2c3ccccc3COC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)COC1CCC3CCNC3C12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCC3CCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Homolycorine-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids

NP-Likeness score: 2.238

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Chemical structure download