Summary

IMPPAT Phytochemical identifier: IMPHY011158

Phytochemical name: Sylvestroside III dimethyl acetal

Synonymous chemical names:
sylvestroside iii dimethyl acetal

External chemical identifiers:
CID:122228280

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Chemical structure information

SMILES:
COC(C[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)OC

InChI:
InChI=1S/C29H42O15/c1-6-13-14(8-20(37-3)38-4)16(11-41-28(13)44-29-24(33)23(32)22(31)19(9-30)43-29)26(35)42-18-7-15-17(25(34)39-5)10-40-27(36)21(15)12(18)2/h6,10-15,18-24,27-33,36H,1,7-9H2,2-5H3/t12-,13+,14-,15+,18-,19+,21+,22+,23-,24+,27+,28-,29-/m0/s1

InChIKey:
OLQSEMGEQKAMCH-UXPRVSINSA-N

DeepSMILES:
COCC[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))))))))))OC

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

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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: 2.494

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Chemical structure download