Summary

IMPPAT Phytochemical identifier: IMPHY010483

Phytochemical name: Fumarophycine

Synonymous chemical names:
fumarophycine

External chemical identifiers:
CID:101316764, ZINC:ZINC000085766640

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Chemical structure information

SMILES:
COc1cc2CCN([C@]3(c2cc1O)Cc1c([C@H]3OC(=O)C)c2OCOc2cc1)C

InChI:
InChI=1S/C22H23NO6/c1-12(24)29-21-19-14(4-5-17-20(19)28-11-27-17)10-22(21)15-9-16(25)18(26-3)8-13(15)6-7-23(22)2/h4-5,8-9,21,25H,6-7,10-11H2,1-3H3/t21-,22+/m1/s1

InChIKey:
VIRGMCFNCOBYML-YADHBBJMSA-N

DeepSMILES:
COcccCCN[C@]c6cc%10O))))Ccc[C@H]5OC=O)C))))cOCOc5cc9)))))))))))C

Functional groups:
CC(=O)OC, CN(C)C, c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC21Cc2ccc3c(c2C1)OCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1

Scaffold Graph level:
C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.735

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Chemical structure download