Summary

IMPPAT Phytochemical identifier: IMPHY007462

Phytochemical name: Lanuginosine

Synonymous chemical names:
lanuginosine

External chemical identifiers:
CID:97622, ChEMBL:CHEMBL389400, FDASRS:L7DSM4NF0P, SureChEMBL:SCHEMBL6687528

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Chemical structure information

SMILES:
COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4

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

InChIKey:
WLXLLQQGGGHOMA-UHFFFAOYSA-N

DeepSMILES:
COcccc-ccOCOc5ccc9cC=O)c%13c%17)))ncc6

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

NP-Likeness score: 1.071

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Chemical structure download