Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005623

Phytochemical name: Neoipecoside

Synonymous chemical names:
Neoipecoside, neoipecoside

External chemical identifiers:
CID:CID_21629955, ZINC:ZINC000145711038

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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)O)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/C27H35NO12/c1-4-14-15(9-17-20-13(5-6-18(31)21(20)32)7-8-28(17)12(2)30)16(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)19(10-29)39-27/h4-6,11,14-15,17,19,22-24,26-27,29,31-35H,1,7-10H2,2-3H3/t14-,15+,17-,19-,22-,23+,24-,26+,27+/m1/s1

InChIKey:
XNYSLIQSJYSIDP-BCAAKZKISA-N

DeepSMILES:
C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NCCcc6cO)ccc6))O)))))))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, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, CC(=O)N(C)C, cO, CO

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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: Terpenoid tetrahydroisoquinoline alkaloids

NP-Likeness score: 2.021

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Chemical structure download