Summary

IMPPAT Phytochemical identifier: IMPHY000861

Phytochemical name: Hernandonine

Synonymous chemical names:
hernandonine

External chemical identifiers:
CID:500428, ChEBI:66011

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Chemical structure information

SMILES:
O=C1c2ccc3c(c2-c2c4c1nccc4cc1c2OCO1)OCO3

InChI:
InChI=1S/C18H9NO5/c20-16-9-1-2-10-17(23-6-21-10)13(9)14-12-8(3-4-19-15(12)16)5-11-18(14)24-7-22-11/h1-5H,6-7H2

InChIKey:
QHFWZNALDDSHFJ-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6-ccc%10nccc6ccc%10OCO5))))))))))))))OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2-c2c4c(cc5ccnc1c25)OCO4)OCO3

Scaffold Graph/Node level:
OC1C2CCC3OCOC3C2C2C3OCOC3CC3CCNC1C32

Scaffold Graph level:
CC1C2CCCC3CC4CCCC4C(C32)C2C3CCCC3CCC12

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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: 1.101

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Chemical structure download