Summary

IMPPAT Phytochemical identifier: IMPHY001377

Phytochemical name: 2'-Cinnamoylmussaenosidic acid

Synonymous chemical names:
2'-cinnamoylmussaenosidic acid

External chemical identifiers:
CID:101919823, ZINC:ZINC000238734225

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccccc1

InChI:
InChI=1S/C25H30O11/c1-25(32)10-9-14-15(22(30)31)12-33-23(18(14)25)36-24-21(20(29)19(28)16(11-26)34-24)35-17(27)8-7-13-5-3-2-4-6-13/h2-8,12,14,16,18-21,23-24,26,28-29,32H,9-11H2,1H3,(H,30,31)/b8-7+/t14-,16-,18-,19-,20+,21-,23+,24+,25+/m1/s1

InChIKey:
BIZBWPKKEHPFMI-GKBUEBNRSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)CC5)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))OC=O)/C=C/cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCCOC1OC1OC=CC2CCCC21

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCOC1OC1OCCC2CCCC21

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1CC1CCCC2CCCC21

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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: 2.387

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Chemical structure download