Summary

IMPPAT Phytochemical identifier: IMPHY002307

Phytochemical name: Dicentrine

Synonymous chemical names:
dicentrine

External chemical identifiers:
CID:101300, ChEMBL:CHEMBL464748, ChEBI:81079, ZINC:ZINC000000005319, FDASRS:J2ZGT5M0N7, SureChEMBL:SCHEMBL6369440, MolPort-006-069-104

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Chemical structure information

SMILES:
COc1cc2-c3c4OCOc4cc4c3[C@H](Cc2cc1OC)N(C)CC4

InChI:
InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1

InChIKey:
YJWBWQWUHVXPNC-AWEZNQCLSA-N

DeepSMILES:
COccc-ccOCOc5ccc9[C@H]Cc%13cc%17OC))))))NC)CC6

Functional groups:
CN(C)C, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13

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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: 1.478

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Chemical structure download