Summary

IMPPAT Phytochemical identifier: IMPHY004489

Phytochemical name: methyl (6aR)-11-hydroxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate

Synonymous chemical names:
romucosine h

External chemical identifiers:
CID:5320994, ZINC:ZINC000014559015

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Chemical structure information

SMILES:
COC(=O)N1CCc2c3[C@H]1Cc1ccc(c(c1-c3c(c(c2)OC)OC)O)OC

InChI:
InChI=1S/C21H23NO6/c1-25-14-6-5-11-9-13-16-12(7-8-22(13)21(24)28-4)10-15(26-2)20(27-3)18(16)17(11)19(14)23/h5-6,10,13,23H,7-9H2,1-4H3/t13-/m1/s1

InChIKey:
JWSAYTXQWHOMHU-CYBMUJFWSA-N

DeepSMILES:
COC=O)NCCcc[C@H]6Ccccccc6-c%10ccc%14)OC)))OC)))))O))OC

Functional groups:
COC(=O)N(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

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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: 1.139

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Chemical structure download