Summary

IMPPAT Phytochemical identifier: IMPHY014377

Phytochemical name: 7-O-Methylneoipecoside

Synonymous chemical names:
7-o-methylneoipecoside

External chemical identifiers:
CID:21770395, ZINC:ZINC000165877272

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Chemical structure information

SMILES:
C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1c(O)c(cc2)OC)C(=O)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C28H37NO12/c1-5-15-16(10-18-21-14(8-9-29(18)13(2)31)6-7-19(37-3)22(21)32)17(26(36)38-4)12-39-27(15)41-28-25(35)24(34)23(33)20(11-30)40-28/h5-7,12,15-16,18,20,23-25,27-28,30,32-35H,1,8-11H2,2-4H3/t15-,16+,18-,20-,23-,24+,25-,27+,28+/m1/s1

InChIKey:
QMUJECLRVRSIQX-PFIHEOCXSA-N

DeepSMILES:
C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NCCcc6cO)ccc6))OC))))))))C=O)C))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C=CC, CC(=O)N(C)C, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(CC2NCCc3ccccc32)CC(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2CC(CC3NCCC4CCCCC43)CCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCC4CCCCC43)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.918

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Chemical structure download