Summary

IMPPAT Phytochemical identifier: IMPHY013470

Phytochemical name: E-6-O-p-methoxycinnamoyl scandoside methyl ester

Synonymous chemical names:
6-o-p-methoxy-cinnamoyl scandoside methyl ester

External chemical identifiers:
CID:44584782, ChEMBL:CHEMBL447012, ZINC:ZINC000044304996

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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=C/c2ccc(cc2)OC)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H32O13/c1-35-15-6-3-13(4-7-15)5-8-19(30)38-17-9-14(10-28)20-21(17)16(25(34)36-2)12-37-26(20)40-27-24(33)23(32)22(31)18(11-29)39-27/h3-9,12,17-18,20-24,26-29,31-33H,10-11H2,1-2H3/b8-5+/t17-,18-,20-,21+,22-,23+,24-,26+,27+/m1/s1

InChIKey:
VBHBNHXZBKWQNO-BIIYMWGFSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@H]5OC=O)/C=C/cccccc6))OC))))))))))))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=C/C(=O)OC, cOC

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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: 2.112

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Chemical structure download