Summary

IMPPAT Phytochemical identifier: IMPHY006042

Phytochemical name: Atherospermidine

Synonymous chemical names:
atherospermidine

External chemical identifiers:
CID:77514, ChEBI:28780, FDASRS:E21QMO70E2, SureChEMBL:SCHEMBL6690046

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Chemical structure information

SMILES:
COc1c2OCOc2c2-c3ccccc3C(=O)c3c2c1ccn3

InChI:
InChI=1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3

InChIKey:
MDFFNDBAEOHIDY-UHFFFAOYSA-N

DeepSMILES:
COccOCOc5c-cccccc6C=O)cc%10c%17ccn6

Functional groups:
c1cOCO1, cC(c)=O, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3

Scaffold Graph/Node level:
OC1C2CCCCC2C2C3OCOC3CC3CCNC1C32

Scaffold Graph level:
CC1C2CCCCC2C2C3CCCC3CC3CCCC1C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.265

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Chemical structure download