Summary

IMPPAT Phytochemical identifier: IMPHY002150

Phytochemical name: Paederinin

Synonymous chemical names:
paederinin

External chemical identifiers:
CID:101667706

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3O)COC(=O)/C=C/c2ccc(cc2)OC)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H30O13/c1-35-14-5-2-12(3-6-14)4-7-18(29)36-10-13-8-16(28)20-15(24(33)34)11-37-25(19(13)20)39-26-23(32)22(31)21(30)17(9-27)38-26/h2-8,11,16-17,19-23,25-28,30-32H,9-10H2,1H3,(H,33,34)/b7-4+/t16-,17+,19+,20-,21+,22-,23+,25-,26-/m0/s1

InChIKey:
LMMUJNDKGJOSRX-AWUSJRNPSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5O)))COC=O)/C=C/cccccc6))OC))))))))))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(C)=CC, CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1, c/C=C/C(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1=CCC2C=COC(OC3CCCCO3)C12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCC2CCOC(OC3CCCCO3)C21

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCC2CCCC(CC3CCCCC3)C21

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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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 1.973

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Chemical structure download