Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005622

Phytochemical name: Ipecosidic acid

Synonymous chemical names:
ipecosidic acid, Ipecosidic acid

External chemical identifiers:
CID:CID_97043667, ZINC:ZINC000085625973

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Chemical structure information

SMILES:
C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)O)C(=O)C)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C26H33NO12/c1-3-13-15(7-17-14-8-19(31)18(30)6-12(14)4-5-27(17)11(2)29)16(24(35)36)10-37-25(13)39-26-23(34)22(33)21(32)20(9-28)38-26/h3,6,8,10,13,15,17,20-23,25-26,28,30-34H,1,4-5,7,9H2,2H3,(H,35,36)/t13-,15+,17-,20-,21-,22+,23-,25+,26+/m1/s1

InChIKey:
QCXXDKLITYYVTE-YVJMXFEMSA-N

DeepSMILES:
C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NCCcc6ccO)cc6)O))))))))C=O)C))))))C=O)O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C=CC, CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C, 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: 2.029

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Chemical structure download