Summary

IMPPAT Phytochemical identifier: IMPHY000271

Phytochemical name: Sylvestroside III

Synonymous chemical names:
sylvestroside iii

External chemical identifiers:
CID:101967018, ZINC:ZINC000263616315

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Chemical structure information

SMILES:
O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)O[C@H]1C[C@H]2[C@@H]([C@H]1C)[C@H](O)OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C27H36O14/c1-4-12-13(5-6-28)15(10-38-26(12)41-27-22(32)21(31)20(30)18(8-29)40-27)24(34)39-17-7-14-16(23(33)36-3)9-37-25(35)19(14)11(17)2/h4,6,9-14,17-22,25-27,29-32,35H,1,5,7-8H2,2-3H3/t11-,12+,13-,14+,17-,18+,19+,20+,21-,22+,25+,26-,27-/m0/s1

InChIKey:
IAXYZHODIUFGKB-CQWPOWKPSA-N

DeepSMILES:
O=CC[C@H][C@@H]C=C))[C@@H]OC=C6C=O)O[C@H]C[C@H][C@@H][C@H]5C))[C@H]O)OC=C6C=O)OC))))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2C=COCC2C1)C1=COC(OC2CCCCO2)CC1

Scaffold Graph/Node level:
OC(OC1CC2CCOCC2C1)C1CCC(OC2CCCCO2)OC1

Scaffold Graph level:
CC(CC1CC2CCCCC2C1)C1CCC(CC2CCCCC2)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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids, Secoiridoid monoterpenoids

NP-Likeness score: 2.774

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Chemical structure download