Summary

IMPPAT Phytochemical identifier: IMPHY007966

Phytochemical name: Dicentrinone

Synonymous chemical names:
dicentrinone

External chemical identifiers:
CID:177744, ChEMBL:CHEMBL463284, FDASRS:K6CE5RM6EI, SureChEMBL:SCHEMBL6685214

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Chemical structure information

SMILES:
COc1cc2-c3c4OCOc4cc4c3c(C(=O)c2cc1OC)ncc4

InChI:
InChI=1S/C19H13NO5/c1-22-12-6-10-11(7-13(12)23-2)18(21)17-15-9(3-4-20-17)5-14-19(16(10)15)25-8-24-14/h3-7H,8H2,1-2H3

InChIKey:
NEQVOBXBOFZEMR-UHFFFAOYSA-N

DeepSMILES:
COccc-ccOCOc5ccc9cC=O)c%13cc%17OC))))))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: 1.127

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Chemical structure download