Summary

IMPPAT Phytochemical identifier: IMPHY014424

Phytochemical name: 6-O-Z-pcoumaroyl scandoside methyl ester

Synonymous chemical names:
z-6-o-p-coumaroyl scandoside methyl ester

External chemical identifiers:
CID:44584783, ChEMBL:CHEMBL499411, ZINC:ZINC000049888841

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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]3OC(=O)/C=Cc2ccc(cc2)O)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H30O13/c1-35-24(34)15-11-36-25(39-26-23(33)22(32)21(31)17(10-28)38-26)19-13(9-27)8-16(20(15)19)37-18(30)7-4-12-2-5-14(29)6-3-12/h2-8,11,16-17,19-23,25-29,31-33H,9-10H2,1H3/b7-4-/t16-,17-,19-,20+,21-,22+,23-,25+,26+/m1/s1

InChIKey:
ABYPZHZWILXERF-HVZPATBJSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@H]5OC=O)/C=Ccccccc6))O)))))))))))CO)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1C=CC2C(OC3CCCCO3)OC=CC12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC2C(OC3CCCCO3)OCCC12

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2C(CC3CCCCC3)CCCC12

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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: 2.319

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Chemical structure download